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ENAMINE-ZINC03306275

 MMsINC code: MMs01361324
Type: Neutral
Formula: C14H25N3O3S
SMILES:   S=C(NC1CCCCC1)N(CC(=O)NC(OCC)=O)CC
InChI:   InChI=1/C14H25N3O3S/c1-3-17(10-12(18)16-14(19)20-4-2)13(21)15-11-8-6-5-7-9-11/h11H,3-10H2,1-2H3,(H,15,21)(H,16,18,19)

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Potential Energy
Epot(MMFF94)=30.8813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.438 g/mol  logS: -3.71418  SlogP: 1.7882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417749  Sterimol/B1: 2.2103  Sterimol/B2: 2.81267  Sterimol/B3: 4.36718
  Sterimol/B4: 8.83796  Sterimol/L: 18.069 
 
 Surface and Volume Properties
  Accessible surface: 591.462  Positive charged surface: 421.809  Negative charged surface: 169.653  Volume: 309.25
  Hydrophobic surface: 407.08  Hydrophilic surface: 184.382
 
 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.