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ENAMINE-ZINC05267257

 MMsINC code: MMs01605762
Type: Neutral
Formula: C17H26N4OS
SMILES:   s1cccc1C(N(C)C)CNC(=O)CC(n1ccnc1)CCC
InChI:   InChI=1/C17H26N4OS/c1-4-6-14(21-9-8-18-13-21)11-17(22)19-12-15(20(2)3)16-7-5-10-23-16/h5,7-10,13-15H,4,6,11-12H2,1-3H3,(H,19,22)/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=51.3114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.488 g/mol  logS: -2.45426  SlogP: 3.286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144036  Sterimol/B1: 2.2219  Sterimol/B2: 2.79305  Sterimol/B3: 6.35389
  Sterimol/B4: 7.4033  Sterimol/L: 14.646 
 
 Surface and Volume Properties
  Accessible surface: 613.748  Positive charged surface: 453.148  Negative charged surface: 160.6  Volume: 339.125
  Hydrophobic surface: 536.133  Hydrophilic surface: 77.615
 
 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


MMs01605763
ENAMINE-ZINC05267257