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ANALYTICONDISCOVERY-ZINC04221832

 MMsINC code: MMs00030222
Type: Neutral
Formula: C19H27N3O7S
SMILES:   S(C)c1cc(OC)c(cc1)C(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C19H27N3O7S/c1-9(16(20)25)21-18(27)19(28)7-12(15(24)13(23)8-19)22-17(26)11-5-4-10(30-3)6-14(11)29-2/h4-6,9,12-13,15,23-24,28H,7-8H2,1-3H3,(H2,20,25)(H,21,27)(H,22,26)/t9-,12+,13-,15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.505 g/mol  logS: -3.32589  SlogP: -1.2478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607583  Sterimol/B1: 2.87191  Sterimol/B2: 3.23524  Sterimol/B3: 5.34028
  Sterimol/B4: 7.59896  Sterimol/L: 20.3964 
 
 Surface and Volume Properties
  Accessible surface: 713.149  Positive charged surface: 475.693  Negative charged surface: 237.455  Volume: 393.5
  Hydrophobic surface: 388.868  Hydrophilic surface: 324.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.