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PUBCHEM-ZINC05553299

MMsINC code: MMs03305284

Type: Neutral
Formula: C15H17N3O2S
SMILES:   S(=O)(=O)(N\N=C\C(C)c1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C15H17N3O2S/c1-12-5-7-15(8-6-12)21(19,20)18-17-10-13(2)14-4-3-9-16-11-14/h3-11,13,18H,1-2H3/b17-10+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.0941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -2.99166  SlogP: 2.45782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10007  Sterimol/B1: 2.44047  Sterimol/B2: 3.91242  Sterimol/B3: 3.95482
  Sterimol/B4: 7.31186  Sterimol/L: 16.789 
 
 Surface and Volume Properties
  Accessible surface: 559.635  Positive charged surface: 334.013  Negative charged surface: 225.622  Volume: 284.5
  Hydrophobic surface: 425.069  Hydrophilic surface: 134.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.