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ENAMINE-ZINC06881218

 MMsINC code: MMs01709428
Type: Neutral
Formula: C12H14N4O3S2
SMILES:   S1C=CN(CC(=O)NCc2ccc(S(=O)(=O)N)cc2)C1=N
InChI:   InChI=1/C12H14N4O3S2/c13-12-16(5-6-20-12)8-11(17)15-7-9-1-3-10(4-2-9)21(14,18)19/h1-6,13H,7-8H2,(H,15,17)(H2,14,18,19)/b13-12-

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Potential Energy
Epot(MMFF94)=23.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.401 g/mol  logS: -2.66525  SlogP: 0.67137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391579  Sterimol/B1: 2.42955  Sterimol/B2: 2.93594  Sterimol/B3: 3.75762
  Sterimol/B4: 5.6403  Sterimol/L: 17.9947 
 
 Surface and Volume Properties
  Accessible surface: 552.001  Positive charged surface: 285.5  Negative charged surface: 266.5  Volume: 272.375
  Hydrophobic surface: 260.734  Hydrophilic surface: 291.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01709429
ENAMINE-ZINC06881218