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IBS-ZINC01797320

 MMsINC code: MMs01775354
Type: Neutral
Formula: C20H10Cl2N2O2S
SMILES:   Clc1cccc(Cl)c1-c1oc(cc1)\C=C/1\Sc2n(c3c(n2)cccc3)C\1=O
InChI:   InChI=1/C20H10Cl2N2O2S/c21-12-4-3-5-13(22)18(12)16-9-8-11(26-16)10-17-19(25)24-15-7-2-1-6-14(15)23-20(24)27-17/h1-10H/b17-10-

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Potential Energy
Epot(MMFF94)=84.1626 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: 0.0302471  Sterimol/B1: 3.28377  Sterimol/B2: 4.23284  Sterimol/B3: 4.65635
  Sterimol/B4: 6.98799  Sterimol/L: 17.4291 
 
 Surface and Volume Properties
  Accessible surface: 621.241  Positive charged surface: 258.104  Negative charged surface: 363.136  Volume: 341.125
  Hydrophobic surface: 539.27  Hydrophilic surface: 81.971
 
 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.