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PUBCHEM-ZINC00326726

 MMsINC code: MMs02655219
Type: Neutral
Formula: C14H14ClN3O2S
SMILES:   Clc1cc(ccc1)C(=O)N(CC(=O)Nc1sccn1)CC
InChI:   InChI=1/C14H14ClN3O2S/c1-2-18(9-12(19)17-14-16-6-7-21-14)13(20)10-4-3-5-11(15)8-10/h3-8H,2,9H2,1H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.804 g/mol  logS: -3.95432  SlogP: 2.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924314  Sterimol/B1: 2.53847  Sterimol/B2: 2.81979  Sterimol/B3: 3.84126
  Sterimol/B4: 9.72048  Sterimol/L: 14.3211 
 
 Surface and Volume Properties
  Accessible surface: 532.279  Positive charged surface: 276.709  Negative charged surface: 255.57  Volume: 281.5
  Hydrophobic surface: 421.186  Hydrophilic surface: 111.093
 
 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.