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TIMTEC-ZINC00031915

 MMsINC code: MMs03944543
Type: Neutral
Formula: C15H12N2O2S
SMILES:   SC1=Nc2c(CN1C(=O)c1ccc(O)cc1)cccc2
InChI:   InChI=1/C15H12N2O2S/c18-12-7-5-10(6-8-12)14(19)17-9-11-3-1-2-4-13(11)16-15(17)20/h1-8,18H,9H2,(H,16,20)

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Potential Energy
Epot(MMFF94)=74.2937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.339 g/mol  logS: -4.53583  SlogP: 3.2319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777817  Sterimol/B1: 2.53357  Sterimol/B2: 3.03634  Sterimol/B3: 3.6852
  Sterimol/B4: 8.35691  Sterimol/L: 14.2177 
 
 Surface and Volume Properties
  Accessible surface: 492.866  Positive charged surface: 258.102  Negative charged surface: 234.764  Volume: 254.625
  Hydrophobic surface: 348.738  Hydrophilic surface: 144.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.