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CHEMBRIDGE-ZINC02890036

 MMsINC code: MMs00736434
Type: Ionized
Formula: C17H10Cl2NO4S-
SMILES:   Clc1cc(Cl)ccc1N1C(=O)C(Sc2ccccc2C(=O)[O-])CC1=O
InChI:   InChI=1/C17H11Cl2NO4S/c18-9-5-6-12(11(19)7-9)20-15(21)8-14(16(20)22)25-13-4-2-1-3-10(13)17(23)24/h1-7,14H,8H2,(H,23,24)/p-1/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.242 g/mol  logS: -6.41322  SlogP: 2.7811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100294  Sterimol/B1: 2.61644  Sterimol/B2: 3.92022  Sterimol/B3: 5.40426
  Sterimol/B4: 6.61321  Sterimol/L: 14.3479 
 
 Surface and Volume Properties
  Accessible surface: 552.346  Positive charged surface: 203.585  Negative charged surface: 348.761  Volume: 320.625
  Hydrophobic surface: 411.026  Hydrophilic surface: 141.32
 
 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:


MMs00736433
CHEMBRIDGE-ZINC02890036