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ANALYTICONDISCOVERY-ZINC03841176

 MMsINC code: MMs00027991
Type: Neutral
Formula: C20H27N3O4S
SMILES:   S(C)c1cc(OC)c(cc1)C(=O)NC1CC2N(CC1)C(=O)C(NC2=O)C(C)C
InChI:   InChI=1/C20H27N3O4S/c1-11(2)17-20(26)23-8-7-12(9-15(23)19(25)22-17)21-18(24)14-6-5-13(28-4)10-16(14)27-3/h5-6,10-12,15,17H,7-9H2,1-4H3,(H,21,24)(H,22,25)/t12-,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -4.27391  SlogP: 1.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496128  Sterimol/B1: 3.46071  Sterimol/B2: 3.71874  Sterimol/B3: 4.44897
  Sterimol/B4: 7.45615  Sterimol/L: 18.8183 
 
 Surface and Volume Properties
  Accessible surface: 667.675  Positive charged surface: 439.388  Negative charged surface: 228.287  Volume: 378.5
  Hydrophobic surface: 462.226  Hydrophilic surface: 205.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.