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ENAMINE-ZINC03425868

 MMsINC code: MMs01434429
Type: Neutral
Formula: C15H15N3O2S
SMILES:   s1c(cnc1NC(=O)c1ccc(N2CCCC2=O)cc1)C
InChI:   InChI=1/C15H15N3O2S/c1-10-9-16-15(21-10)17-14(20)11-4-6-12(7-5-11)18-8-2-3-13(18)19/h4-7,9H,2-3,8H2,1H3,(H,16,17,20)

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Potential Energy
Epot(MMFF94)=62.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -3.46826  SlogP: 2.83062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00853033  Sterimol/B1: 2.68171  Sterimol/B2: 2.89309  Sterimol/B3: 3.52243
  Sterimol/B4: 4.63734  Sterimol/L: 18.3975 
 
 Surface and Volume Properties
  Accessible surface: 539.04  Positive charged surface: 331.252  Negative charged surface: 207.787  Volume: 274.5
  Hydrophobic surface: 439.714  Hydrophilic surface: 99.326
 
 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.