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PUBCHEM-ZINC05934161

 MMsINC code: MMs03451984
Type: Neutral
Formula: C18H16N2OS
SMILES:   S1c2c(-n3c1ncc3C(O)CCc1ccccc1)cccc2
InChI:   InChI=1/C18H16N2OS/c21-16(11-10-13-6-2-1-3-7-13)15-12-19-18-20(15)14-8-4-5-9-17(14)22-18/h1-9,12,16,21H,10-11H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=71.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -4.86784  SlogP: 4.09857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879938  Sterimol/B1: 2.97687  Sterimol/B2: 3.46802  Sterimol/B3: 4.51528
  Sterimol/B4: 6.81104  Sterimol/L: 14.8536 
 
 Surface and Volume Properties
  Accessible surface: 536.344  Positive charged surface: 279.364  Negative charged surface: 256.98  Volume: 295.25
  Hydrophobic surface: 461.066  Hydrophilic surface: 75.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.