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ASINEX-ZINC06680598

 MMsINC code: MMs00444373
Type: Ionized
Formula: C17H17N2O5S2-
SMILES:   s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C17H18N2O5S2/c1-11-4-5-12(17(21)22)8-14(11)18-16(20)15-9-13(10-25-15)26(23,24)19-6-2-3-7-19/h4-5,8-10H,2-3,6-7H2,1H3,(H,18,20)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=36.1529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.464 g/mol  logS: -4.0178  SlogP: 1.45682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690514  Sterimol/B1: 2.10802  Sterimol/B2: 3.64219  Sterimol/B3: 5.30106
  Sterimol/B4: 8.17715  Sterimol/L: 16.7866 
 
 Surface and Volume Properties
  Accessible surface: 607.306  Positive charged surface: 303.196  Negative charged surface: 304.11  Volume: 334.875
  Hydrophobic surface: 413.619  Hydrophilic surface: 193.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs00444372
ASINEX-ZINC06680598