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PUBCHEM-ZINC04052741

 MMsINC code: MMs03088374
Type: Neutral
Formula: C23H19ClN2OS
SMILES:   Clc1ccc(NC(=O)c2c3c(n(C)c2Sc2ccc(cc2)C)cccc3)cc1
InChI:   InChI=1/C23H19ClN2OS/c1-15-7-13-18(14-8-15)28-23-21(19-5-3-4-6-20(19)26(23)2)22(27)25-17-11-9-16(24)10-12-17/h3-14H,1-2H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.937 g/mol  logS: -7.90351  SlogP: 6.90282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210824  Sterimol/B1: 2.24012  Sterimol/B2: 2.45553  Sterimol/B3: 6.26375
  Sterimol/B4: 11.354  Sterimol/L: 15.937 
 
 Surface and Volume Properties
  Accessible surface: 663.178  Positive charged surface: 331.265  Negative charged surface: 328.302  Volume: 383.25
  Hydrophobic surface: 636.476  Hydrophilic surface: 26.702
 
 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.