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PUBCHEM-ZINC05807203

 MMsINC code: MMs03393415
Type: Neutral
Formula: C15H13N3OS2
SMILES:   S1\C(=C/c2cn[nH]c2-c2ccccc2)\C(=O)N(CC)C1=S
InChI:   InChI=1/C15H13N3OS2/c1-2-18-14(19)12(21-15(18)20)8-11-9-16-17-13(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,16,17)/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.421 g/mol  logS: -5.39638  SlogP: 3.2978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452846  Sterimol/B1: 3.14612  Sterimol/B2: 3.86419  Sterimol/B3: 4.3889
  Sterimol/B4: 5.87636  Sterimol/L: 15.3332 
 
 Surface and Volume Properties
  Accessible surface: 525.857  Positive charged surface: 260.214  Negative charged surface: 265.643  Volume: 283.125
  Hydrophobic surface: 312.997  Hydrophilic surface: 212.86
 
 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.