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PUBCHEM-ZINC02886256

 MMsINC code: MMs02954104
Type: Neutral
Formula: C15H18N4O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C15H18N4O3S3/c1-15(2,3)12(20)18-13(23)17-10-4-6-11(7-5-10)25(21,22)19-14-16-8-9-24-14/h4-9H,1-3H3,(H,16,19)(H2,17,18,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.532 g/mol  logS: -4.79634  SlogP: 2.803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434814  Sterimol/B1: 3.67885  Sterimol/B2: 3.78854  Sterimol/B3: 4.22196
  Sterimol/B4: 5.89648  Sterimol/L: 18.0465 
 
 Surface and Volume Properties
  Accessible surface: 614.644  Positive charged surface: 340.674  Negative charged surface: 273.97  Volume: 335
  Hydrophobic surface: 353.098  Hydrophilic surface: 261.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.