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ENAMINE-ZINC06623419

 MMsINC code: MMs01687079
Type: Ionized
Formula: C21H18NO4S2-
SMILES:   S(c1cc(ccc1C)C)c1ccc(S(=O)(=O)Nc2ccc(cc2)C(=O)[O-])cc1
InChI:   InChI=1/C21H19NO4S2/c1-14-3-4-15(2)20(13-14)27-18-9-11-19(12-10-18)28(25,26)22-17-7-5-16(6-8-17)21(23)24/h3-13,22H,1-2H3,(H,23,24)/p-1

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Potential Energy
Epot(MMFF94)=55.1861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -6.75622  SlogP: 3.61894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909294  Sterimol/B1: 3.14631  Sterimol/B2: 3.74636  Sterimol/B3: 4.48727
  Sterimol/B4: 7.50026  Sterimol/L: 17.0617 
 
 Surface and Volume Properties
  Accessible surface: 662.774  Positive charged surface: 317.307  Negative charged surface: 345.468  Volume: 374.125
  Hydrophobic surface: 458.884  Hydrophilic surface: 203.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01687078
ENAMINE-ZINC06623419