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CHEMDIV-ZINC06937881

 MMsINC code: MMs01065238
Type: Neutral
Formula: C15H16ClN3O3S
SMILES:   Clc1cc(NC(=O)c2cnc(SC)nc2C)c(OC)cc1OC
InChI:   InChI=1/C15H16ClN3O3S/c1-8-9(7-17-15(18-8)23-4)14(20)19-11-5-10(16)12(21-2)6-13(11)22-3/h5-7H,1-4H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.83 g/mol  logS: -5.02931  SlogP: 3.42982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247336  Sterimol/B1: 2.45883  Sterimol/B2: 2.54152  Sterimol/B3: 3.95426
  Sterimol/B4: 8.37639  Sterimol/L: 17.9609 
 
 Surface and Volume Properties
  Accessible surface: 591.998  Positive charged surface: 380  Negative charged surface: 211.999  Volume: 307.625
  Hydrophobic surface: 487.721  Hydrophilic surface: 104.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.