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CHEMDIV-ZINC01042032

 MMsINC code: MMs00861773
Type: Neutral
Formula: C15H16N2O4S2
SMILES:   S(=O)(=O)(NC)c1cc2Cc3cc(S(=O)(=O)NC)ccc3-c2cc1
InChI:   InChI=1/C15H16N2O4S2/c1-16-22(18,19)12-3-5-14-10(8-12)7-11-9-13(4-6-15(11)14)23(20,21)17-2/h3-6,8-9,16-17H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.435 g/mol  logS: -3.9581  SlogP: 1.07397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603586  Sterimol/B1: 2.38064  Sterimol/B2: 2.45109  Sterimol/B3: 4.86691
  Sterimol/B4: 5.58372  Sterimol/L: 15.7491 
 
 Surface and Volume Properties
  Accessible surface: 554.195  Positive charged surface: 331.157  Negative charged surface: 213.161  Volume: 295.5
  Hydrophobic surface: 374.495  Hydrophilic surface: 179.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.