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PHARMEK-ZINC00535638

 MMsINC code: MMs02617937
Type: Neutral
Formula: C12H13N3OS
SMILES:   s1c(C(=O)Nc2ccc(cc2)C)c(nc1N)C
InChI:   InChI=1/C12H13N3OS/c1-7-3-5-9(6-4-7)15-11(16)10-8(2)14-12(13)17-10/h3-6H,1-2H3,(H2,13,14)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.322 g/mol  logS: -3.48735  SlogP: 2.59444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218874  Sterimol/B1: 2.59594  Sterimol/B2: 3.12167  Sterimol/B3: 4.13704
  Sterimol/B4: 4.20235  Sterimol/L: 15.5622 
 
 Surface and Volume Properties
  Accessible surface: 477.663  Positive charged surface: 282.755  Negative charged surface: 194.907  Volume: 228.75
  Hydrophobic surface: 348.465  Hydrophilic surface: 129.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.