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ENAMINE-ZINC06581588

 MMsINC code: MMs01676961
Type: Neutral
Formula: C17H16ClN5O2S
SMILES:   Clc1ncc(S(=O)(=O)Nc2nc3c(nc2N2CCCC2)cccc3)cc1
InChI:   InChI=1/C17H16ClN5O2S/c18-15-8-7-12(11-19-15)26(24,25)22-16-17(23-9-3-4-10-23)21-14-6-2-1-5-13(14)20-16/h1-2,5-8,11H,3-4,9-10H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=109.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.867 g/mol  logS: -3.23564  SlogP: 3.0792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178602  Sterimol/B1: 2.55716  Sterimol/B2: 4.55904  Sterimol/B3: 5.03868
  Sterimol/B4: 9.34551  Sterimol/L: 14.6925 
 
 Surface and Volume Properties
  Accessible surface: 596.753  Positive charged surface: 326.406  Negative charged surface: 270.347  Volume: 330.625
  Hydrophobic surface: 462.539  Hydrophilic surface: 134.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.