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COMGENEX-ZINC00326764

 MMsINC code: MMs01123433
Type: Neutral
Formula: C16H16ClN3O2S
SMILES:   Clc1cc(ccc1)C(=O)N(CC1CC1)CC(=O)Nc1sccn1
InChI:   InChI=1/C16H16ClN3O2S/c17-13-3-1-2-12(8-13)15(22)20(9-11-4-5-11)10-14(21)19-16-18-6-7-23-16/h1-3,6-8,11H,4-5,9-10H2,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.842 g/mol  logS: -4.25582  SlogP: 3.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951013  Sterimol/B1: 3.43252  Sterimol/B2: 3.63048  Sterimol/B3: 4.697
  Sterimol/B4: 8.08605  Sterimol/L: 14.8485 
 
 Surface and Volume Properties
  Accessible surface: 579.954  Positive charged surface: 305.684  Negative charged surface: 274.271  Volume: 311.875
  Hydrophobic surface: 447.213  Hydrophilic surface: 132.741
 
 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.