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PUBCHEM-ZINC03495524

 MMsINC code: MMs03015259
Type: Neutral
Formula: C15H17N5O2S2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)NC(=O)NC(C)(C)C)cccc2
InChI:   InChI=1/C15H17N5O2S2/c1-15(2,3)17-12(22)16-11(21)8-23-13-18-19-14-20(13)9-6-4-5-7-10(9)24-14/h4-7H,8H2,1-3H3,(H2,16,17,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.466 g/mol  logS: -5.91291  SlogP: 2.4483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195434  Sterimol/B1: 2.37757  Sterimol/B2: 3.65884  Sterimol/B3: 4.87162
  Sterimol/B4: 6.31905  Sterimol/L: 19.3774 
 
 Surface and Volume Properties
  Accessible surface: 591.115  Positive charged surface: 316.425  Negative charged surface: 274.69  Volume: 319.625
  Hydrophobic surface: 365.773  Hydrophilic surface: 225.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.