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ASINEX-ZINC00306205

 MMsINC code: MMs00115075
Type: Ionized
Formula: C14H12NO4S2-
SMILES:   S1CCN(S(=O)(=O)c2cc3c(cc2)cccc3)C1C(=O)[O-]
InChI:   InChI=1/C14H13NO4S2/c16-14(17)13-15(7-8-20-13)21(18,19)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H,16,17)/p-1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=64.0046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -4.45406  SlogP: 0.6533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133952  Sterimol/B1: 3.65386  Sterimol/B2: 3.97525  Sterimol/B3: 4.29062
  Sterimol/B4: 5.17892  Sterimol/L: 14.236 
 
 Surface and Volume Properties
  Accessible surface: 484.082  Positive charged surface: 214.654  Negative charged surface: 263.485  Volume: 270.75
  Hydrophobic surface: 299.149  Hydrophilic surface: 184.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00115074
ASINEX-ZINC00306205