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PUBCHEM-ZINC01416010

 MMsINC code: MMs02803596
Type: Neutral
Formula: C21H14Cl2N2O3S2
SMILES:   Clc1cc(Cl)ccc1Cn1cc(c2c1cccc2)\C=C\1/SC(=S)N(CC(O)=O)C/1=O
InChI:   InChI=1/C21H14Cl2N2O3S2/c22-14-6-5-12(16(23)8-14)9-24-10-13(15-3-1-2-4-17(15)24)7-18-20(28)25(11-19(26)27)21(29)30-18/h1-8,10H,9,11H2,(H,26,27)/b18-7-

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Potential Energy
Epot(MMFF94)=79.3036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.392 g/mol  logS: -7.65418  SlogP: 5.5486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783731  Sterimol/B1: 2.4252  Sterimol/B2: 3.71359  Sterimol/B3: 4.84562
  Sterimol/B4: 10.4325  Sterimol/L: 16.6783 
 
 Surface and Volume Properties
  Accessible surface: 667.437  Positive charged surface: 264.575  Negative charged surface: 396.715  Volume: 393.75
  Hydrophobic surface: 432.016  Hydrophilic surface: 235.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02803597
PUBCHEM-ZINC01416010