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PUBCHEM-ZINC02975162

 MMsINC code: MMs02970927
Type: Ionized
Formula: C19H11Cl2N2O5S-
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)/p-1/b12-8+

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Potential Energy
Epot(MMFF94)=90.4296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.278 g/mol  logS: -7.5575  SlogP: 1.9534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399363  Sterimol/B1: 2.16583  Sterimol/B2: 4.69111  Sterimol/B3: 5.3457
  Sterimol/B4: 5.40928  Sterimol/L: 20.2801 
 
 Surface and Volume Properties
  Accessible surface: 657.433  Positive charged surface: 261.292  Negative charged surface: 396.14  Volume: 360.5
  Hydrophobic surface: 405.476  Hydrophilic surface: 251.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02970926
PUBCHEM-ZINC02975162