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ENAMINE-ZINC00215325

 MMsINC code: MMs01226944
Type: Neutral
Formula: C16H21N3O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NC(CC)C)C2=O
InChI:   InChI=1/C16H21N3O2S/c1-3-10(2)18-13(20)8-19-9-17-15-14(16(19)21)11-6-4-5-7-12(11)22-15/h9-10H,3-8H2,1-2H3,(H,18,20)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=29.3098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -4.06432  SlogP: 2.65714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541193  Sterimol/B1: 2.17065  Sterimol/B2: 3.24033  Sterimol/B3: 3.92107
  Sterimol/B4: 7.45498  Sterimol/L: 15.9207 
 
 Surface and Volume Properties
  Accessible surface: 565.931  Positive charged surface: 391.219  Negative charged surface: 174.712  Volume: 304.625
  Hydrophobic surface: 428.952  Hydrophilic surface: 136.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.