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PUBCHEM-ZINC05749352

 MMsINC code: MMs03369917
Type: Neutral
Formula: C17H17N5O2S2
SMILES:   s1c(C)c(nc1NC(=O)c1nc(ccc1)C(=O)Nc1sc(C)c(n1)C)C
InChI:   InChI=1/C17H17N5O2S2/c1-8-10(3)25-16(18-8)21-14(23)12-6-5-7-13(20-12)15(24)22-17-19-9(2)11(4)26-17/h5-7H,1-4H3,(H,18,21,23)(H,19,22,24)

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Potential Energy
Epot(MMFF94)=79.3326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.488 g/mol  logS: -4.56886  SlogP: 3.73288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0061352  Sterimol/B1: 2.51203  Sterimol/B2: 2.51407  Sterimol/B3: 5.1797
  Sterimol/B4: 7.73049  Sterimol/L: 18.6711 
 
 Surface and Volume Properties
  Accessible surface: 656.435  Positive charged surface: 367.372  Negative charged surface: 289.064  Volume: 343.625
  Hydrophobic surface: 509.312  Hydrophilic surface: 147.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.