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AURORAFEINCHEMIE-ZINC03358735

 MMsINC code: MMs00456096
Type: Neutral
Formula: C14H15ClN4O2S2
SMILES:   Clc1ccccc1C(=O)NC(C(=O)Nc1sc(SCC)nn1)C
InChI:   InChI=1/C14H15ClN4O2S2/c1-3-22-14-19-18-13(23-14)17-11(20)8(2)16-12(21)9-6-4-5-7-10(9)15/h4-8H,3H2,1-2H3,(H,16,21)(H,17,18,20)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=66.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.885 g/mol  logS: -6.4775  SlogP: 3.0605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203168  Sterimol/B1: 3.43116  Sterimol/B2: 3.434  Sterimol/B3: 3.60346
  Sterimol/B4: 6.47687  Sterimol/L: 19.5297 
 
 Surface and Volume Properties
  Accessible surface: 616.938  Positive charged surface: 302.879  Negative charged surface: 314.059  Volume: 314.5
  Hydrophobic surface: 419.955  Hydrophilic surface: 196.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.