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PUBCHEM-ZINC03103777

 MMsINC code: MMs02994224
Type: Neutral
Formula: C12H11N3O2S
SMILES:   S(C(=O)Nc1ccccc1)C=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C12H11N3O2S/c1-8-7-10(16)15-11(13-8)18-12(17)14-9-5-3-2-4-6-9/h2-7H,1H3,(H,14,17)(H,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.305 g/mol  logS: -4.07299  SlogP: 2.3413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202767  Sterimol/B1: 1.969  Sterimol/B2: 2.39939  Sterimol/B3: 3.01469
  Sterimol/B4: 6.90677  Sterimol/L: 14.8551 
 
 Surface and Volume Properties
  Accessible surface: 468.232  Positive charged surface: 259.651  Negative charged surface: 208.581  Volume: 231.375
  Hydrophobic surface: 302.714  Hydrophilic surface: 165.518
 
 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.