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ENAMINE-ZINC05863095

 MMsINC code: MMs01643319
Type: Neutral
Formula: C16H21N3O2S
SMILES:   S(CC(=O)NC(CCC)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C16H21N3O2S/c1-4-5-12(3)17-14(20)10-22-16-19-18-15(21-16)13-8-6-11(2)7-9-13/h6-9,12H,4-5,10H2,1-3H3,(H,17,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=44.0288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -6.99295  SlogP: 3.44192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224325  Sterimol/B1: 2.30894  Sterimol/B2: 2.73892  Sterimol/B3: 3.92703
  Sterimol/B4: 6.80372  Sterimol/L: 20.6065 
 
 Surface and Volume Properties
  Accessible surface: 615.129  Positive charged surface: 372.81  Negative charged surface: 242.319  Volume: 312.625
  Hydrophobic surface: 428.445  Hydrophilic surface: 186.684
 
 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.