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PUBCHEM-ZINC02975162

 MMsINC code: MMs02970926
Type: Neutral
Formula: C19H12Cl2N2O5S
SMILES:   Clc1c(N2C(=O)\C(=C/c3ccc(OCC(O)=O)cc3)\C(=O)NC2=S)cccc1Cl
InChI:   InChI=1/C19H12Cl2N2O5S/c20-13-2-1-3-14(16(13)21)23-18(27)12(17(26)22-19(23)29)8-10-4-6-11(7-5-10)28-9-15(24)25/h1-8H,9H2,(H,24,25)(H,22,26,29)/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.286 g/mol  logS: -7.29705  SlogP: 3.2881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413176  Sterimol/B1: 3.67923  Sterimol/B2: 4.1509  Sterimol/B3: 5.15305
  Sterimol/B4: 5.19673  Sterimol/L: 20.182 
 
 Surface and Volume Properties
  Accessible surface: 654.002  Positive charged surface: 285.621  Negative charged surface: 368.381  Volume: 360.5
  Hydrophobic surface: 411.012  Hydrophilic surface: 242.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02970927
PUBCHEM-ZINC02975162