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CHEMDIV-ZINC06798789

 MMsINC code: MMs01027149
Type: Neutral
Formula: C19H20ClN3OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCN(C)C)cccc3)cc1
InChI:   InChI=1/C19H20ClN3OS/c1-23(2)12-11-21-19(24)17-18(15-5-3-4-6-16(15)22-17)25-14-9-7-13(20)8-10-14/h3-10,22H,11-12H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.908 g/mol  logS: -5.45127  SlogP: 4.2639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720871  Sterimol/B1: 4.36403  Sterimol/B2: 4.40078  Sterimol/B3: 5.28605
  Sterimol/B4: 7.85896  Sterimol/L: 16.33 
 
 Surface and Volume Properties
  Accessible surface: 640.29  Positive charged surface: 380.422  Negative charged surface: 256.596  Volume: 348.625
  Hydrophobic surface: 585.584  Hydrophilic surface: 54.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01027150
CHEMDIV-ZINC06798789