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CHEMDIV-ZINC06798834

 MMsINC code: MMs01027199
Type: Neutral
Formula: C20H21ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCCC)cc(cc3)C)cc1
InChI:   InChI=1/C20H21ClN2OS/c1-3-4-11-22-20(24)18-19(25-15-8-6-14(21)7-9-15)16-10-5-13(2)12-17(16)23-18/h5-10,12,23H,3-4,11H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.92 g/mol  logS: -7.0715  SlogP: 5.81082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076515  Sterimol/B1: 4.21209  Sterimol/B2: 4.84077  Sterimol/B3: 5.23546
  Sterimol/B4: 8.79063  Sterimol/L: 16.668 
 
 Surface and Volume Properties
  Accessible surface: 653.477  Positive charged surface: 360.855  Negative charged surface: 289.557  Volume: 353
  Hydrophobic surface: 578.172  Hydrophilic surface: 75.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.