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PUBCHEM-ZINC01100827

 MMsINC code: MMs02770188
Type: Neutral
Formula: C19H16N2O2S
SMILES:   S1CCCN2C1=N\C(=C/c1cc(Oc3ccccc3)ccc1)\C2=O
InChI:   InChI=1/C19H16N2O2S/c22-18-17(20-19-21(18)10-5-11-24-19)13-14-6-4-9-16(12-14)23-15-7-2-1-3-8-15/h1-4,6-9,12-13H,5,10-11H2/b17-13-

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Potential Energy
Epot(MMFF94)=79.1017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.415 g/mol  logS: -5.80847  SlogP: 4.1549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044865  Sterimol/B1: 2.53151  Sterimol/B2: 4.3293  Sterimol/B3: 4.66737
  Sterimol/B4: 4.88765  Sterimol/L: 18.6322 
 
 Surface and Volume Properties
  Accessible surface: 580.068  Positive charged surface: 335.326  Negative charged surface: 244.742  Volume: 313.625
  Hydrophobic surface: 478.937  Hydrophilic surface: 101.131
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.