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CHEMDIV-ZINC06948415

MMsINC code: MMs01067902

Type: Neutral
Formula: C13H12N2O3S2
SMILES:   s1cccc1CNS(=O)(=O)c1cc2CC(=O)Nc2cc1
InChI:   InChI=1/C13H12N2O3S2/c16-13-7-9-6-11(3-4-12(9)15-13)20(17,18)14-8-10-2-1-5-19-10/h1-6,14H,7-8H2,(H,15,16)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.0191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.382 g/mol  logS: -3.18339  SlogP: 1.98757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117057  Sterimol/B1: 2.64292  Sterimol/B2: 3.00504  Sterimol/B3: 5.30435
  Sterimol/B4: 6.39355  Sterimol/L: 15.6891 
 
 Surface and Volume Properties
  Accessible surface: 510.777  Positive charged surface: 252.436  Negative charged surface: 258.341  Volume: 256.5
  Hydrophobic surface: 341.331  Hydrophilic surface: 169.446
 
 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.