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CHEMBRIDGE-ZINC02472335

 MMsINC code: MMs00709923
Type: Neutral
Formula: C20H10Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1-c1oc(cc1)\C=C/1\Sc2n(c3c(n2)cccc3)C\1=O
InChI:   InChI=1/C20H10Cl2N2O2S/c21-11-5-7-13(14(22)9-11)17-8-6-12(26-17)10-18-19(25)24-16-4-2-1-3-15(16)23-20(24)27-18/h1-10H/b18-10-

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Potential Energy
Epot(MMFF94)=82.4983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.284 g/mol  logS: -9.21677  SlogP: 6.3901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187765  Sterimol/B1: 3.29309  Sterimol/B2: 3.76786  Sterimol/B3: 4.16729
  Sterimol/B4: 7.01058  Sterimol/L: 18.4171 
 
 Surface and Volume Properties
  Accessible surface: 626.757  Positive charged surface: 251.196  Negative charged surface: 375.561  Volume: 340.75
  Hydrophobic surface: 544.787  Hydrophilic surface: 81.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.