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ENAMINE-ZINC06935271

 MMsINC code: MMs01713109
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1c2CCCc2c2c1nc(nc2NCC(O)c1ccccc1)C
InChI:   InChI=1/C18H19N3OS/c1-11-20-17(19-10-14(22)12-6-3-2-4-7-12)16-13-8-5-9-15(13)23-18(16)21-11/h2-4,6-7,14,22H,5,8-10H2,1H3,(H,19,20,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=85.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -4.79163  SlogP: 3.72936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667351  Sterimol/B1: 2.13206  Sterimol/B2: 3.61723  Sterimol/B3: 3.67799
  Sterimol/B4: 9.79836  Sterimol/L: 16.2811 
 
 Surface and Volume Properties
  Accessible surface: 582.64  Positive charged surface: 365.882  Negative charged surface: 211.722  Volume: 313.625
  Hydrophobic surface: 497.058  Hydrophilic surface: 85.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.