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IFLAB-ZINC00390463

 MMsINC code: MMs01978431
Type: Ionized
Formula: C12H10NO4S-
SMILES:   S(=O)(=O)(NCC(=O)[O-])c1c2c(ccc1)cccc2
InChI:   InChI=1/C12H11NO4S/c14-12(15)8-13-18(16,17)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,13H,8H2,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=33.9986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.281 g/mol  logS: -3.35703  SlogP: -0.132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254264  Sterimol/B1: 3.31534  Sterimol/B2: 4.61386  Sterimol/B3: 4.76027
  Sterimol/B4: 6.52681  Sterimol/L: 11.3218 
 
 Surface and Volume Properties
  Accessible surface: 420.823  Positive charged surface: 188.233  Negative charged surface: 226.705  Volume: 225.125
  Hydrophobic surface: 267.569  Hydrophilic surface: 153.254
 
 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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Parent related molecule:


MMs01978430
IFLAB-ZINC00390463