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CHEMBRIDGE-ZINC02067698

 MMsINC code: MMs00701312
Type: Neutral
Formula: C16H8Cl2N2OS
SMILES:   Clc1cccc(Cl)c1\C=C/1\Sc2n(c3c(n2)cccc3)C\1=O
InChI:   InChI=1/C16H8Cl2N2OS/c17-10-4-3-5-11(18)9(10)8-14-15(21)20-13-7-2-1-6-12(13)19-16(20)22-14/h1-8H/b14-8-

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Potential Energy
Epot(MMFF94)=102.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.225 g/mol  logS: -7.07002  SlogP: 5.1301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265393  Sterimol/B1: 3.12964  Sterimol/B2: 3.44607  Sterimol/B3: 4.02184
  Sterimol/B4: 5.11519  Sterimol/L: 16.2923 
 
 Surface and Volume Properties
  Accessible surface: 519.69  Positive charged surface: 202.364  Negative charged surface: 317.326  Volume: 281.75
  Hydrophobic surface: 439.124  Hydrophilic surface: 80.566
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.