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ENAMINE-ZINC05121397

 MMsINC code: MMs01589998
Type: Neutral
Formula: C13H10BrClN2O4S
SMILES:   Brc1cc(Cl)c(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChI:   InChI=1/C13H10BrClN2O4S/c1-8-2-4-10(17(18)19)7-12(8)16-22(20,21)13-5-3-9(14)6-11(13)15/h2-7,16H,1H3

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Potential Energy
Epot(MMFF94)=58.6373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.656 g/mol  logS: -5.8221  SlogP: 4.11992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127675  Sterimol/B1: 3.45528  Sterimol/B2: 3.63989  Sterimol/B3: 4.45404
  Sterimol/B4: 7.56587  Sterimol/L: 13.7813 
 
 Surface and Volume Properties
  Accessible surface: 511.612  Positive charged surface: 161.213  Negative charged surface: 350.399  Volume: 286.375
  Hydrophobic surface: 380.544  Hydrophilic surface: 131.068
 
 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: no related molecules available.