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IBS-ZINC02395191

 MMsINC code: MMs01849917
Type: Ionized
Formula: C18H19ClN5OS2+
SMILES:   Clc1ccc(NC(=O)CSc2nc(N)c3c4CC[NH+](Cc4sc3n2)C)cc1
InChI:   InChI=1/C18H18ClN5OS2/c1-24-7-6-12-13(8-24)27-17-15(12)16(20)22-18(23-17)26-9-14(25)21-11-4-2-10(19)3-5-11/h2-5H,6-9H2,1H3,(H,21,25)(H2,20,22,23)/p+1

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Potential Energy
Epot(MMFF94)=31.8038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.969 g/mol  logS: -7.12252  SlogP: 2.49487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302736  Sterimol/B1: 3.68032  Sterimol/B2: 3.8786  Sterimol/B3: 4.28239
  Sterimol/B4: 4.86717  Sterimol/L: 22.9186 
 
 Surface and Volume Properties
  Accessible surface: 674.923  Positive charged surface: 391.444  Negative charged surface: 277.796  Volume: 368.875
  Hydrophobic surface: 450.647  Hydrophilic surface: 224.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01849916
IBS-ZINC02395191