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CHEMDIV-ZINC06913902

 MMsINC code: MMs01060269
Type: Neutral
Formula: C20H15ClN2OS
SMILES:   Clc1cc(C)c(NC(=O)c2sc(-n3c4c(cccc4)cc3)cc2)cc1
InChI:   InChI=1/C20H15ClN2OS/c1-13-12-15(21)6-7-16(13)22-20(24)18-8-9-19(25-18)23-11-10-14-4-2-3-5-17(14)23/h2-12H,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.872 g/mol  logS: -6.37533  SlogP: 5.90612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222534  Sterimol/B1: 2.35906  Sterimol/B2: 2.8896  Sterimol/B3: 3.20388
  Sterimol/B4: 7.26855  Sterimol/L: 19.065 
 
 Surface and Volume Properties
  Accessible surface: 607.932  Positive charged surface: 270.598  Negative charged surface: 331.599  Volume: 333.875
  Hydrophobic surface: 559.646  Hydrophilic surface: 48.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.