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ENAMINE-ZINC06507801

 MMsINC code: MMs01664610
Type: Neutral
Formula: C20H20N2OS
SMILES:   s1c2c(nc1-c1ccccc1NC(=O)CC1CCCC1)cccc2
InChI:   InChI=1/C20H20N2OS/c23-19(13-14-7-1-2-8-14)21-16-10-4-3-9-15(16)20-22-17-11-5-6-12-18(17)24-20/h3-6,9-12,14H,1-2,7-8,13H2,(H,21,23)

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Potential Energy
Epot(MMFF94)=88.9228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.459 g/mol  logS: -7.12571  SlogP: 5.4821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223254  Sterimol/B1: 2.4571  Sterimol/B2: 2.69661  Sterimol/B3: 3.13311
  Sterimol/B4: 10.2479  Sterimol/L: 16.6572 
 
 Surface and Volume Properties
  Accessible surface: 595.59  Positive charged surface: 379.646  Negative charged surface: 215.945  Volume: 326.25
  Hydrophobic surface: 545.398  Hydrophilic surface: 50.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.