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COMGENEX-ZINC06734167

 MMsINC code: MMs01196965
Type: Neutral
Formula: C18H20ClN3O2S
SMILES:   Clc1ccccc1C(=O)N(CC(=O)Nc1sccn1)C1CCCCC1
InChI:   InChI=1/C18H20ClN3O2S/c19-15-9-5-4-8-14(15)17(24)22(13-6-2-1-3-7-13)12-16(23)21-18-20-10-11-25-18/h4-5,8-11,13H,1-3,6-7,12H2,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=284.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.896 g/mol  logS: -5.09825  SlogP: 4.2101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225128  Sterimol/B1: 3.05216  Sterimol/B2: 4.52199  Sterimol/B3: 5.91417
  Sterimol/B4: 6.44921  Sterimol/L: 14.8445 
 
 Surface and Volume Properties
  Accessible surface: 573.48  Positive charged surface: 335.663  Negative charged surface: 237.817  Volume: 331.625
  Hydrophobic surface: 487.005  Hydrophilic surface: 86.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.