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IBS-ZINC06764200

 MMsINC code: MMs01971508
Type: Neutral
Formula: C16H13N5O2S2
SMILES:   s1ccnc1NC(=O)CSc1ncnc2c3c(oc12)nc(cc3C)C
InChI:   InChI=1/C16H13N5O2S2/c1-8-5-9(2)20-14-11(8)12-13(23-14)15(19-7-18-12)25-6-10(22)21-16-17-3-4-24-16/h3-5,7H,6H2,1-2H3,(H,17,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.445 g/mol  logS: -6.64268  SlogP: 3.57514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00449396  Sterimol/B1: 2.51176  Sterimol/B2: 2.5211  Sterimol/B3: 3.23652
  Sterimol/B4: 7.25214  Sterimol/L: 19.9542 
 
 Surface and Volume Properties
  Accessible surface: 609.09  Positive charged surface: 382.689  Negative charged surface: 220.864  Volume: 318.125
  Hydrophobic surface: 401.214  Hydrophilic surface: 207.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.