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ASINEX-ZINC00102762

 MMsINC code: MMs00075351
Type: Neutral
Formula: C17H12N2O3S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1c2c3c(ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C17H12N2O3S/c20-17-13-8-4-7-12-15(10-9-14(18-17)16(12)13)23(21,22)19-11-5-2-1-3-6-11/h1-10,19H,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.36 g/mol  logS: -5.24909  SlogP: 3.2063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275131  Sterimol/B1: 2.90188  Sterimol/B2: 4.14121  Sterimol/B3: 5.66085
  Sterimol/B4: 6.62294  Sterimol/L: 12.8687 
 
 Surface and Volume Properties
  Accessible surface: 498.635  Positive charged surface: 256.555  Negative charged surface: 235.239  Volume: 278.75
  Hydrophobic surface: 340.745  Hydrophilic surface: 157.89
 
 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.