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ENAMINE-ZINC04088452

 MMsINC code: MMs01531216
Type: Neutral
Formula: C14H11N3O3S2
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C14H11N3O3S2/c15-22(19,20)11-4-2-10(3-5-11)17-14(18)9-1-6-12-13(7-9)21-8-16-12/h1-8H,(H,17,18)(H2,15,19,20)

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Potential Energy
Epot(MMFF94)=46.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.392 g/mol  logS: -4.26659  SlogP: 2.196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220018  Sterimol/B1: 2.83433  Sterimol/B2: 3.22158  Sterimol/B3: 3.40439
  Sterimol/B4: 4.76064  Sterimol/L: 18.3429 
 
 Surface and Volume Properties
  Accessible surface: 528.941  Positive charged surface: 263.898  Negative charged surface: 265.043  Volume: 270.75
  Hydrophobic surface: 305.163  Hydrophilic surface: 223.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01531217
ENAMINE-ZINC04088452