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ENAMINE-ZINC05256977

 MMsINC code: MMs01602436
Type: Neutral
Formula: C19H16N2O2S
SMILES:   S(C(C(O)=O)c1ccccc1)c1nc(cc(n1)C)-c1ccccc1
InChI:   InChI=1/C19H16N2O2S/c1-13-12-16(14-8-4-2-5-9-14)21-19(20-13)24-17(18(22)23)15-10-6-3-7-11-15/h2-12,17H,1H3,(H,22,23)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=66.0438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.415 g/mol  logS: -6.38319  SlogP: 4.46552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547398  Sterimol/B1: 1.969  Sterimol/B2: 3.59731  Sterimol/B3: 4.57285
  Sterimol/B4: 8.75827  Sterimol/L: 17.5958 
 
 Surface and Volume Properties
  Accessible surface: 581.492  Positive charged surface: 312.173  Negative charged surface: 263.726  Volume: 317.875
  Hydrophobic surface: 464.66  Hydrophilic surface: 116.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01602437
ENAMINE-ZINC05256977