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ASINEX-ZINC04158695

 MMsINC code: MMs00311626
Type: Ionized
Formula: C17H11ClNO4S-
SMILES:   Clc1ccc(N2C(=O)C(Sc3ccccc3C(=O)[O-])CC2=O)cc1
InChI:   InChI=1/C17H12ClNO4S/c18-10-5-7-11(8-6-10)19-15(20)9-14(16(19)21)24-13-4-2-1-3-12(13)17(22)23/h1-8,14H,9H2,(H,22,23)/p-1/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1199 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: 0.0963485  Sterimol/B1: 2.75966  Sterimol/B2: 3.59302  Sterimol/B3: 5.17239
  Sterimol/B4: 6.91291  Sterimol/L: 14.3869 
 
 Surface and Volume Properties
  Accessible surface: 533.219  Positive charged surface: 222.443  Negative charged surface: 310.776  Volume: 304.25
  Hydrophobic surface: 390.131  Hydrophilic surface: 143.088
 
 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:


MMs00311625
ASINEX-ZINC04158695