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ENAMINE-ZINC04005104

 MMsINC code: MMs01530395
Type: Neutral
Formula: C16H23N3OS
SMILES:   S(CC(=O)NC12CC3CC(C1)CC(C2)C3)c1nccn1C
InChI:   InChI=1/C16H23N3OS/c1-19-3-2-17-15(19)21-10-14(20)18-16-7-11-4-12(8-16)6-13(5-11)9-16/h2-3,11-13H,4-10H2,1H3,(H,18,20)/t11-,12+,13-,16-

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Potential Energy
Epot(MMFF94)=52.5709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.446 g/mol  logS: -4.5053  SlogP: 2.9564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618228  Sterimol/B1: 2.26205  Sterimol/B2: 3.62449  Sterimol/B3: 3.62663
  Sterimol/B4: 6.09361  Sterimol/L: 16.3697 
 
 Surface and Volume Properties
  Accessible surface: 538.629  Positive charged surface: 430.934  Negative charged surface: 107.696  Volume: 295.125
  Hydrophobic surface: 442.735  Hydrophilic surface: 95.894
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.