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ENAMINE-ZINC04748845

 MMsINC code: MMs01551618
Type: Neutral
Formula: C13H11N2OS+
SMILES:   s1c2[n+](ccc(n2)C)c(O)c1-c1ccccc1
InChI:   InChI=1/C13H10N2OS/c1-9-7-8-15-12(16)11(17-13(15)14-9)10-5-3-2-4-6-10/h2-8H,1H3/p+1

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Potential Energy
Epot(MMFF94)=68.7285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -4.34609  SlogP: 2.56282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00592375  Sterimol/B1: 2.21259  Sterimol/B2: 2.50662  Sterimol/B3: 3.11284
  Sterimol/B4: 4.78325  Sterimol/L: 15.0702 
 
 Surface and Volume Properties
  Accessible surface: 443.217  Positive charged surface: 252.324  Negative charged surface: 190.893  Volume: 225.25
  Hydrophobic surface: 361.741  Hydrophilic surface: 81.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.