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PUBCHEM-ZINC00528311

 MMsINC code: MMs02699983
Type: Neutral
Formula: C16H16ClN3O2S
SMILES:   Clc1cccc(NC(=S)NC(=O)c2occc2)c1N1CCCC1
InChI:   InChI=1/C16H16ClN3O2S/c17-11-5-3-6-12(14(11)20-8-1-2-9-20)18-16(23)19-15(21)13-7-4-10-22-13/h3-7,10H,1-2,8-9H2,(H2,18,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.842 g/mol  logS: -5.78401  SlogP: 3.66  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535115  Sterimol/B1: 2.56443  Sterimol/B2: 3.15337  Sterimol/B3: 3.4825
  Sterimol/B4: 8.30659  Sterimol/L: 16.3047 
 
 Surface and Volume Properties
  Accessible surface: 560.73  Positive charged surface: 313.86  Negative charged surface: 246.87  Volume: 304.875
  Hydrophobic surface: 427.78  Hydrophilic surface: 132.95
 
 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: no related molecules available.