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ENAMINE-ZINC03580133

 MMsINC code: MMs01517142
Type: Neutral
Formula: C17H21N3OS
SMILES:   S(CC(=O)NC1CCCCC1C)c1ncnc2c1cccc2
InChI:   InChI=1/C17H21N3OS/c1-12-6-2-4-8-14(12)20-16(21)10-22-17-13-7-3-5-9-15(13)18-11-19-17/h3,5,7,9,11-12,14H,2,4,6,8,10H2,1H3,(H,20,21)/t12-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=45.5099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -5.31256  SlogP: 3.4168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420463  Sterimol/B1: 2.39599  Sterimol/B2: 2.92811  Sterimol/B3: 4.91775
  Sterimol/B4: 6.05959  Sterimol/L: 18.1852 
 
 Surface and Volume Properties
  Accessible surface: 573.336  Positive charged surface: 389.997  Negative charged surface: 177.661  Volume: 307.875
  Hydrophobic surface: 425.15  Hydrophilic surface: 148.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.