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ENAMINE-ZINC03328220

 MMsINC code: MMs01374846
Type: Neutral
Formula: C15H15N3O4S2
SMILES:   S(=O)(=O)(NCCc1ccc(S(=O)(=O)N)cc1)c1ccc(cc1)C#N
InChI:   InChI=1/C15H15N3O4S2/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,(H2,17,19,20)

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Potential Energy
Epot(MMFF94)=14.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.434 g/mol  logS: -3.62977  SlogP: 0.726654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732978  Sterimol/B1: 3.16048  Sterimol/B2: 3.51854  Sterimol/B3: 4.21248
  Sterimol/B4: 7.64035  Sterimol/L: 16.6367 
 
 Surface and Volume Properties
  Accessible surface: 591.447  Positive charged surface: 283.818  Negative charged surface: 307.629  Volume: 306.875
  Hydrophobic surface: 296.72  Hydrophilic surface: 294.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01374847
ENAMINE-ZINC03328220