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ASINEX-ZINC02351222

 MMsINC code: MMs00269900
Type: Neutral
Formula: C17H21N3OS
SMILES:   S(CC=1N=C(NC(=O)C=1)N1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C17H21N3OS/c1-13-5-7-15(8-6-13)22-12-14-11-16(21)19-17(18-14)20-9-3-2-4-10-20/h5-8,11H,2-4,9-10,12H2,1H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=16.8602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -4.74444  SlogP: 2.94272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455302  Sterimol/B1: 3.18694  Sterimol/B2: 3.90177  Sterimol/B3: 4.18033
  Sterimol/B4: 6.94841  Sterimol/L: 17.5013 
 
 Surface and Volume Properties
  Accessible surface: 579.971  Positive charged surface: 376.838  Negative charged surface: 203.133  Volume: 308.125
  Hydrophobic surface: 453.431  Hydrophilic surface: 126.54
 
 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.