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IBS-ZINC02412934

 MMsINC code: MMs01855842
Type: Neutral
Formula: C20H23N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCCCCC1)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H23N3OS/c1-14-7-9-16(10-8-14)23-20-17(15(2)21-23)13-18(25-20)19(24)22-11-5-3-4-6-12-22/h7-10,13H,3-6,11-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=155.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -5.74001  SlogP: 4.72004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527593  Sterimol/B1: 2.38576  Sterimol/B2: 3.03696  Sterimol/B3: 3.60489
  Sterimol/B4: 10.0757  Sterimol/L: 15.9933 
 
 Surface and Volume Properties
  Accessible surface: 606.154  Positive charged surface: 382.736  Negative charged surface: 217.668  Volume: 341.875
  Hydrophobic surface: 560.633  Hydrophilic surface: 45.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.