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ENAMINE-ZINC05862625

 MMsINC code: MMs01643271
Type: Neutral
Formula: C16H21N3O2S
SMILES:   S(CC(=O)NC(C(C)C)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C16H21N3O2S/c1-10(2)12(4)17-14(20)9-22-16-19-18-15(21-16)13-7-5-11(3)6-8-13/h5-8,10,12H,9H2,1-4H3,(H,17,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=53.1445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -6.6795  SlogP: 3.29782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205593  Sterimol/B1: 3.38124  Sterimol/B2: 3.67965  Sterimol/B3: 3.87354
  Sterimol/B4: 3.94757  Sterimol/L: 20.9144 
 
 Surface and Volume Properties
  Accessible surface: 607.955  Positive charged surface: 353.322  Negative charged surface: 254.632  Volume: 312.625
  Hydrophobic surface: 407.178  Hydrophilic surface: 200.777
 
 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.