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PUBCHEM-ZINC06974284

 MMsINC code: MMs03908387
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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Potential Energy
Epot(MMFF94)=113.498 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: 0.0976037  Sterimol/B1: 2.65039  Sterimol/B2: 3.05847  Sterimol/B3: 5.93089
  Sterimol/B4: 9.31812  Sterimol/L: 16.291 
 
 Surface and Volume Properties
  Accessible surface: 648.408  Positive charged surface: 284.669  Negative charged surface: 363.74  Volume: 360.375
  Hydrophobic surface: 402.148  Hydrophilic surface: 246.26
 
 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


MMs03908388
PUBCHEM-ZINC06974284