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IFLAB-ZINC04166894

 MMsINC code: MMs02024464
Type: Neutral
Formula: C13H17N3O2S2
SMILES:   s1cc(nc1-c1cccnc1)CCNS(=O)(=O)CCC
InChI:   InChI=1/C13H17N3O2S2/c1-2-8-20(17,18)15-7-5-12-10-19-13(16-12)11-4-3-6-14-9-11/h3-4,6,9-10,15H,2,5,7-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.43 g/mol  logS: -2.20742  SlogP: 2.07697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390638  Sterimol/B1: 2.31867  Sterimol/B2: 3.26427  Sterimol/B3: 3.35097
  Sterimol/B4: 8.44382  Sterimol/L: 15.4835 
 
 Surface and Volume Properties
  Accessible surface: 558.79  Positive charged surface: 350.945  Negative charged surface: 207.845  Volume: 280.375
  Hydrophobic surface: 423.468  Hydrophilic surface: 135.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.