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CHEMBLOCK-ZINC04619633

 MMsINC code: MMs00562845
Type: Ionized
Formula: C15H10Cl2NO3S-
SMILES:   Clc1cc(NC(=O)CSc2ccccc2C(=O)[O-])ccc1Cl
InChI:   InChI=1/C15H11Cl2NO3S/c16-11-6-5-9(7-12(11)17)18-14(19)8-22-13-4-2-1-3-10(13)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.221 g/mol  logS: -6.10114  SlogP: 3.0877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139858  Sterimol/B1: 2.34664  Sterimol/B2: 3.7204  Sterimol/B3: 4.37905
  Sterimol/B4: 5.65893  Sterimol/L: 16.7164 
 
 Surface and Volume Properties
  Accessible surface: 541.389  Positive charged surface: 197.136  Negative charged surface: 344.253  Volume: 293.75
  Hydrophobic surface: 421.847  Hydrophilic surface: 119.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs00562844
CHEMBLOCK-ZINC04619633