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IBS-ZINC02395191

 MMsINC code: MMs01849916
Type: Neutral
Formula: C18H18ClN5OS2
SMILES:   Clc1ccc(NC(=O)CSc2nc(N)c3c4CCN(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)

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Potential Energy
Epot(MMFF94)=73.6139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.961 g/mol  logS: -7.14691  SlogP: 3.91197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110669  Sterimol/B1: 2.38995  Sterimol/B2: 3.30942  Sterimol/B3: 3.59903
  Sterimol/B4: 5.0851  Sterimol/L: 22.8395 
 
 Surface and Volume Properties
  Accessible surface: 665.315  Positive charged surface: 383.66  Negative charged surface: 276.546  Volume: 360.625
  Hydrophobic surface: 481.704  Hydrophilic surface: 183.611
 
 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


MMs01849917
IBS-ZINC02395191