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TIMTEC-ZINC00105285

 MMsINC code: MMs03945860
Type: Neutral
Formula: C13H11N2OS+
SMILES:   s1cc[n+]2c1[nH]c(-c1ccc(cc1)C)c2C=O
InChI:   InChI=1/C13H10N2OS/c1-9-2-4-10(5-3-9)12-11(8-16)15-6-7-17-13(15)14-12/h2-8H,1H3/p+1

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Potential Energy
Epot(MMFF94)=76.9711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -4.4177  SlogP: 2.60282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0312002  Sterimol/B1: 2.61253  Sterimol/B2: 2.76723  Sterimol/B3: 4.2056
  Sterimol/B4: 4.34284  Sterimol/L: 14.6568 
 
 Surface and Volume Properties
  Accessible surface: 445.374  Positive charged surface: 251.858  Negative charged surface: 193.517  Volume: 226.375
  Hydrophobic surface: 346.846  Hydrophilic surface: 98.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.