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ASINEX-ZINC00110938

 MMsINC code: MMs00076631
Type: Neutral
Formula: C16H12N2O3S
SMILES:   S=C1NC(=O)C(=Cc2oc(cc2)-c2ccc(cc2)C)C(=O)N1
InChI:   InChI=1/C16H12N2O3S/c1-9-2-4-10(5-3-9)13-7-6-11(21-13)8-12-14(19)17-16(22)18-15(12)20/h2-8H,1H3,(H2,17,18,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.349 g/mol  logS: -6.68505  SlogP: 2.16932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270054  Sterimol/B1: 2.82137  Sterimol/B2: 3.29779  Sterimol/B3: 4.36002
  Sterimol/B4: 6.8029  Sterimol/L: 15.7826 
 
 Surface and Volume Properties
  Accessible surface: 530.77  Positive charged surface: 266.096  Negative charged surface: 264.675  Volume: 280.125
  Hydrophobic surface: 323.761  Hydrophilic surface: 207.009
 
 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.