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ENAMINE-ZINC03328220

 MMsINC code: MMs01374847
Type: Ionized
Formula: C15H14N3O4S2-
SMILES:   S(=O)(=O)(NCCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(cc1)C#N
InChI:   InChI=1/C15H14N3O4S2/c16-11-13-3-7-15(8-4-13)24(21,22)18-10-9-12-1-5-14(6-2-12)23(17,19)20/h1-8,18H,9-10H2,(H-,17,19,20)/q-1

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Potential Energy
Epot(MMFF94)=31.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.426 g/mol  logS: -3.65416  SlogP: 1.05085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097837  Sterimol/B1: 2.89636  Sterimol/B2: 3.71156  Sterimol/B3: 4.50772
  Sterimol/B4: 7.63896  Sterimol/L: 16.2247 
 
 Surface and Volume Properties
  Accessible surface: 591.781  Positive charged surface: 257.715  Negative charged surface: 334.067  Volume: 307.25
  Hydrophobic surface: 318.498  Hydrophilic surface: 273.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs01374846
ENAMINE-ZINC03328220