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PHARMEK-ZINC00486370

 MMsINC code: MMs02617834
Type: Neutral
Formula: C12H11N3OS2
SMILES:   s1ccnc1NC(=S)NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C12H11N3OS2/c1-8-3-2-4-9(7-8)10(16)14-11(17)15-12-13-5-6-18-12/h2-7H,1H3,(H2,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.372 g/mol  logS: -4.76365  SlogP: 2.57832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00342198  Sterimol/B1: 2.1662  Sterimol/B2: 2.50797  Sterimol/B3: 2.85757
  Sterimol/B4: 5.73852  Sterimol/L: 16.5403 
 
 Surface and Volume Properties
  Accessible surface: 478.959  Positive charged surface: 258.492  Negative charged surface: 220.467  Volume: 241.625
  Hydrophobic surface: 341.843  Hydrophilic surface: 137.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.