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ENAMINE-ZINC03532260

 MMsINC code: MMs01494339
Type: Neutral
Formula: C16H20ClN5O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)NC(=O)NCC(C)C)n1C
InChI:   InChI=1/C16H20ClN5O2S/c1-10(2)8-18-15(24)19-13(23)9-25-16-21-20-14(22(16)3)11-4-6-12(17)7-5-11/h4-7,10H,8-9H2,1-3H3,(H2,18,19,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.888 g/mol  logS: -6.05233  SlogP: 3.0686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107776  Sterimol/B1: 2.32797  Sterimol/B2: 2.9141  Sterimol/B3: 3.86469
  Sterimol/B4: 5.52173  Sterimol/L: 23.6428 
 
 Surface and Volume Properties
  Accessible surface: 663.435  Positive charged surface: 384.773  Negative charged surface: 278.661  Volume: 342.375
  Hydrophobic surface: 452.24  Hydrophilic surface: 211.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.