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ENAMINE-ZINC07001650

 MMsINC code: MMs01718144
Type: Neutral
Formula: C16H15N3O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNc1nc2c(cc1)cccc2
InChI:   InChI=1/C16H15N3O2S/c17-22(20,21)14-8-5-12(6-9-14)11-18-16-10-7-13-3-1-2-4-15(13)19-16/h1-10H,11H2,(H,18,19)(H2,17,20,21)

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Potential Energy
Epot(MMFF94)=29.8852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -4.07565  SlogP: 2.7607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363797  Sterimol/B1: 3.61705  Sterimol/B2: 3.6194  Sterimol/B3: 3.97835
  Sterimol/B4: 4.52297  Sterimol/L: 18.695 
 
 Surface and Volume Properties
  Accessible surface: 552.786  Positive charged surface: 292.837  Negative charged surface: 254.413  Volume: 283
  Hydrophobic surface: 370.795  Hydrophilic surface: 181.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01718145
ENAMINE-ZINC07001650