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CHEMDIV-ZINC06806227

 MMsINC code: MMs01033521
Type: Neutral
Formula: C16H21N3OS
SMILES:   s1c2cc(ccc2nc1N1CCCCC1)C(=O)NC(C)C
InChI:   InChI=1/C16H21N3OS/c1-11(2)17-15(20)12-6-7-13-14(10-12)21-16(18-13)19-8-4-3-5-9-19/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=71.9578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.43 g/mol  logS: -4.15384  SlogP: 3.4248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242706  Sterimol/B1: 2.76029  Sterimol/B2: 2.87452  Sterimol/B3: 3.81044
  Sterimol/B4: 4.84693  Sterimol/L: 18.5805 
 
 Surface and Volume Properties
  Accessible surface: 566.989  Positive charged surface: 383.25  Negative charged surface: 183.739  Volume: 296.875
  Hydrophobic surface: 455.922  Hydrophilic surface: 111.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.