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ASINEX-ZINC04070126

 MMsINC code: MMs00301866
Type: Ionized
Formula: C17H11ClNO4S-
SMILES:   Clc1ccccc1N1C(=O)C(Sc2ccccc2C(=O)[O-])CC1=O
InChI:   InChI=1/C17H12ClNO4S/c18-11-6-2-3-7-12(11)19-15(20)9-14(16(19)21)24-13-8-4-1-5-10(13)17(22)23/h1-8,14H,9H2,(H,22,23)/p-1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=69.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.797 g/mol  logS: -5.67893  SlogP: 2.1277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273484  Sterimol/B1: 2.74029  Sterimol/B2: 3.35051  Sterimol/B3: 4.00118
  Sterimol/B4: 5.96057  Sterimol/L: 15.6307 
 
 Surface and Volume Properties
  Accessible surface: 544.477  Positive charged surface: 226.393  Negative charged surface: 318.084  Volume: 304.375
  Hydrophobic surface: 394.724  Hydrophilic surface: 149.753
 
 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:


MMs00301865
ASINEX-ZINC04070126