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NIH-ZINC00384157

 MMsINC code: MMs02521332
Type: Neutral
Formula: C10H12N2O3S2
SMILES:   s1c2cc(OCC)ccc2nc1NS(=O)(=O)C
InChI:   InChI=1/C10H12N2O3S2/c1-3-15-7-4-5-8-9(6-7)16-10(11-8)12-17(2,13)14/h4-6H,3H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.71719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.349 g/mol  logS: -2.8873  SlogP: 2.0665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302742  Sterimol/B1: 3.06532  Sterimol/B2: 3.57757  Sterimol/B3: 3.73156
  Sterimol/B4: 4.6124  Sterimol/L: 15.9747 
 
 Surface and Volume Properties
  Accessible surface: 474.75  Positive charged surface: 256.246  Negative charged surface: 218.505  Volume: 227
  Hydrophobic surface: 329.169  Hydrophilic surface: 145.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.