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ENAMINE-ZINC03280080

 MMsINC code: MMs01347446
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CCC(=O)N1CCCC1
InChI:   InChI=1/C17H21N3O2S/c21-14(20-9-3-4-10-20)8-7-13-18-16(22)15-11-5-1-2-6-12(11)23-17(15)19-13/h1-10H2,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=22.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -3.62807  SlogP: 2.80284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184625  Sterimol/B1: 2.58549  Sterimol/B2: 3.40567  Sterimol/B3: 4.38323
  Sterimol/B4: 4.75852  Sterimol/L: 18.0987 
 
 Surface and Volume Properties
  Accessible surface: 574.719  Positive charged surface: 423.216  Negative charged surface: 151.503  Volume: 312.375
  Hydrophobic surface: 467.385  Hydrophilic surface: 107.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.