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ENAMINE-ZINC03543088

 MMsINC code: MMs01499207
Type: Neutral
Formula: C18H17ClN6O2S
SMILES:   Clc1ccccc1-c1nnc(SCC(=O)NC(=O)NCc2ccccc2)n1N
InChI:   InChI=1/C18H17ClN6O2S/c19-14-9-5-4-8-13(14)16-23-24-18(25(16)20)28-11-15(26)22-17(27)21-10-12-6-2-1-3-7-12/h1-9H,10-11,20H2,(H2,21,22,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.893 g/mol  logS: -7.1754  SlogP: 2.6968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206311  Sterimol/B1: 3.458  Sterimol/B2: 3.49605  Sterimol/B3: 4.06813
  Sterimol/B4: 5.44761  Sterimol/L: 23.1469 
 
 Surface and Volume Properties
  Accessible surface: 692.624  Positive charged surface: 365.817  Negative charged surface: 326.807  Volume: 363
  Hydrophobic surface: 460.778  Hydrophilic surface: 231.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.