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ANALYTICONDISCOVERY-ZINC05399375

 MMsINC code: MMs00036319
Type: Neutral
Formula: C14H18N2O4S
SMILES:   S(C)c1cc(NC(=O)NC2C3OCC(O)C3OC2)ccc1
InChI:   InChI=1/C14H18N2O4S/c1-21-9-4-2-3-8(5-9)15-14(18)16-10-6-19-13-11(17)7-20-12(10)13/h2-5,10-13,17H,6-7H2,1H3,(H2,15,16,18)/t10-,11+,12+,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -2.83001  SlogP: 1.0571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354892  Sterimol/B1: 2.4903  Sterimol/B2: 3.18656  Sterimol/B3: 3.63101
  Sterimol/B4: 6.7793  Sterimol/L: 17.1542 
 
 Surface and Volume Properties
  Accessible surface: 545.067  Positive charged surface: 367.817  Negative charged surface: 177.251  Volume: 278.25
  Hydrophobic surface: 366.109  Hydrophilic surface: 178.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.