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PUBCHEM-ZINC00390566

 MMsINC code: MMs02671702
Type: Neutral
Formula: C14H11N3O3S2
SMILES:   S(=O)(=O)(\C(=C/N1C=CC(=O)NC1=S)\C#N)c1ccc(cc1)C
InChI:   InChI=1/C14H11N3O3S2/c1-10-2-4-11(5-3-10)22(19,20)12(8-15)9-17-7-6-13(18)16-14(17)21/h2-7,9H,1H3,(H,16,18,21)/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.392 g/mol  logS: -4.9034  SlogP: 1.3641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105689  Sterimol/B1: 3.06047  Sterimol/B2: 3.27606  Sterimol/B3: 5.15457
  Sterimol/B4: 6.13237  Sterimol/L: 15.2161 
 
 Surface and Volume Properties
  Accessible surface: 522.414  Positive charged surface: 210.547  Negative charged surface: 311.867  Volume: 280.125
  Hydrophobic surface: 267.116  Hydrophilic surface: 255.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.