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CHEMBRIDGE-ZINC01132197

 MMsINC code: MMs00667461
Type: Neutral
Formula: C16H18ClN3O2S
SMILES:   Clc1ccccc1OCc1sc(nn1)NC(=O)C1CCCCC1
InChI:   InChI=1/C16H18ClN3O2S/c17-12-8-4-5-9-13(12)22-10-14-19-20-16(23-14)18-15(21)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.858 g/mol  logS: -5.76409  SlogP: 4.5557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272973  Sterimol/B1: 2.72038  Sterimol/B2: 3.38375  Sterimol/B3: 3.60591
  Sterimol/B4: 5.55774  Sterimol/L: 20.0015 
 
 Surface and Volume Properties
  Accessible surface: 606.911  Positive charged surface: 335.049  Negative charged surface: 271.861  Volume: 311.25
  Hydrophobic surface: 511.63  Hydrophilic surface: 95.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.