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MAYBRIDGE-ZINC04300110

 MMsINC code: MMs02163740
Type: Neutral
Formula: C12H8Cl2N2O4S2
SMILES:   Clc1cc(Sc2ccc(S(=O)(=O)N)cc2[N+](=O)[O-])ccc1Cl
InChI:   InChI=1/C12H8Cl2N2O4S2/c13-9-3-1-7(5-10(9)14)21-12-4-2-8(22(15,19)20)6-11(12)16(17)18/h1-6H,(H2,15,19,20)

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Potential Energy
Epot(MMFF94)=55.7352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.244 g/mol  logS: -6.71556  SlogP: 3.7002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105197  Sterimol/B1: 2.62535  Sterimol/B2: 4.9188  Sterimol/B3: 5.06757
  Sterimol/B4: 5.64246  Sterimol/L: 14.6548 
 
 Surface and Volume Properties
  Accessible surface: 534.065  Positive charged surface: 167.468  Negative charged surface: 366.597  Volume: 279.375
  Hydrophobic surface: 306.388  Hydrophilic surface: 227.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02163741
MAYBRIDGE-ZINC04300110