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PUBCHEM-ZINC05730441

 MMsINC code: MMs03362561
Type: Neutral
Formula: C19H17NOS
SMILES:   Sc1oc(cc1\C=N\c1ccc(cc1C)C)-c1ccccc1
InChI:   InChI=1/C19H17NOS/c1-13-8-9-17(14(2)10-13)20-12-16-11-18(21-19(16)22)15-6-4-3-5-7-15/h3-12,22H,1-2H3/b20-12+

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Potential Energy
Epot(MMFF94)=66.8146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.417 g/mol  logS: -7.26708  SlogP: 5.60274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225009  Sterimol/B1: 2.75354  Sterimol/B2: 3.21693  Sterimol/B3: 3.50964
  Sterimol/B4: 6.18689  Sterimol/L: 18.7563 
 
 Surface and Volume Properties
  Accessible surface: 578.592  Positive charged surface: 320.138  Negative charged surface: 258.454  Volume: 308.875
  Hydrophobic surface: 515.571  Hydrophilic surface: 63.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.