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ENAMINE-ZINC02638195

 MMsINC code: MMs01267085
Type: Neutral
Formula: C14H17N5O2S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)NC(C)C)cc1
InChI:   InChI=1/C14H17N5O2S2/c1-10(2)17-14(22)18-11-4-6-12(7-5-11)23(20,21)19-13-15-8-3-9-16-13/h3-10H,1-2H3,(H,15,16,19)(H2,17,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.455 g/mol  logS: -4.46569  SlogP: 1.9722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479031  Sterimol/B1: 3.47716  Sterimol/B2: 3.62356  Sterimol/B3: 3.99854
  Sterimol/B4: 6.33982  Sterimol/L: 17.5298 
 
 Surface and Volume Properties
  Accessible surface: 571.926  Positive charged surface: 350.666  Negative charged surface: 221.259  Volume: 304.125
  Hydrophobic surface: 336.573  Hydrophilic surface: 235.353
 
 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.