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ENAMINE-ZINC05021211

 MMsINC code: MMs01576843
Type: Neutral
Formula: C16H19N3O3S
SMILES:   S(CC(=O)N1CC(OC(C1)C)C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C16H19N3O3S/c1-11-8-19(9-12(2)21-11)14(20)10-23-16-18-17-15(22-16)13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=78.6461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.412 g/mol  logS: -5.98753  SlogP: 2.4645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252211  Sterimol/B1: 3.15203  Sterimol/B2: 3.40188  Sterimol/B3: 3.77631
  Sterimol/B4: 4.94283  Sterimol/L: 19.8346 
 
 Surface and Volume Properties
  Accessible surface: 588.473  Positive charged surface: 350.957  Negative charged surface: 237.516  Volume: 309.5
  Hydrophobic surface: 402.722  Hydrophilic surface: 185.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.