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ENAMINE-ZINC03219080

 MMsINC code: MMs01312160
Type: Neutral
Formula: C15H12N2OS
SMILES:   s1c2cc(NC(=O)c3ccc(cc3)C)ccc2nc1
InChI:   InChI=1/C15H12N2OS/c1-10-2-4-11(5-3-10)15(18)17-12-6-7-13-14(8-12)19-9-16-13/h2-9H,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=66.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.34 g/mol  logS: -4.5139  SlogP: 3.85702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145281  Sterimol/B1: 2.69127  Sterimol/B2: 2.78909  Sterimol/B3: 4.04087
  Sterimol/B4: 4.31845  Sterimol/L: 16.7722 
 
 Surface and Volume Properties
  Accessible surface: 495.718  Positive charged surface: 271.46  Negative charged surface: 224.257  Volume: 250.75
  Hydrophobic surface: 402.227  Hydrophilic surface: 93.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.