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ASINEX-ZINC01358879

 MMsINC code: MMs00245314
Type: Neutral
Formula: C21H29N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(C(=O)CCC)C1CCCCC1
InChI:   InChI=1/C21H29N3O2S/c1-2-8-18(25)24(14-9-4-3-5-10-14)13-17-22-20(26)19-15-11-6-7-12-16(15)27-21(19)23-17/h14H,2-13H2,1H3,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=49.4502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -5.50734  SlogP: 4.36164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136097  Sterimol/B1: 2.03596  Sterimol/B2: 2.85367  Sterimol/B3: 5.81929
  Sterimol/B4: 10.5586  Sterimol/L: 16.1975 
 
 Surface and Volume Properties
  Accessible surface: 651.365  Positive charged surface: 479.944  Negative charged surface: 171.42  Volume: 375.875
  Hydrophobic surface: 544.005  Hydrophilic surface: 107.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.