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ENAMINE-ZINC05420420

 MMsINC code: MMs01610964
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1c2cc(ccc2nc1)C(=O)NCC(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C18H17N3O2S/c1-11-4-3-5-12(2)17(11)21-16(22)9-19-18(23)13-6-7-14-15(8-13)24-10-20-14/h3-8,10H,9H2,1-2H3,(H,19,23)(H,21,22)

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Potential Energy
Epot(MMFF94)=96.9746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -4.53349  SlogP: 3.28164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044115  Sterimol/B1: 2.15161  Sterimol/B2: 2.55338  Sterimol/B3: 4.70241
  Sterimol/B4: 6.21147  Sterimol/L: 18.8254 
 
 Surface and Volume Properties
  Accessible surface: 583.541  Positive charged surface: 337.072  Negative charged surface: 246.468  Volume: 315.125
  Hydrophobic surface: 453.828  Hydrophilic surface: 129.713
 
 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: no related molecules available.