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FDA-ZINC00056721

 MMsINC code: MMs01725057
Type: Neutral
Formula: C9H10N2O3S2
SMILES:   s1c2cc(OCC)ccc2nc1S(=O)(=O)N
InChI:   InChI=1/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.322 g/mol  logS: -3.27593  SlogP: 1.3424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017519  Sterimol/B1: 3.03627  Sterimol/B2: 3.08356  Sterimol/B3: 4.0226
  Sterimol/B4: 4.02602  Sterimol/L: 15.0556 
 
 Surface and Volume Properties
  Accessible surface: 446.466  Positive charged surface: 235.948  Negative charged surface: 210.518  Volume: 207
  Hydrophobic surface: 255.647  Hydrophilic surface: 190.819
 
 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


MMs01725058
FDA-ZINC00056721