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CHEMDIV-ZINC00428715

MMsINC code: MMs00852886

Type: Neutral
Formula: C15H16N2O3S2
SMILES:   s1cccc1CNS(=O)(=O)c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C15H16N2O3S2/c1-11(18)17-7-6-12-9-14(4-5-15(12)17)22(19,20)16-10-13-3-2-8-21-13/h2-5,8-9,16H,6-7,10H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.1336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.436 g/mol  logS: -3.08476  SlogP: 2.40197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111915  Sterimol/B1: 2.99119  Sterimol/B2: 3.07233  Sterimol/B3: 5.2139
  Sterimol/B4: 6.42651  Sterimol/L: 17.0437 
 
 Surface and Volume Properties
  Accessible surface: 557.79  Positive charged surface: 293.007  Negative charged surface: 264.783  Volume: 294.75
  Hydrophobic surface: 437.109  Hydrophilic surface: 120.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.