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ASINEX-ZINC05001791

 MMsINC code: MMs00431077
Type: Neutral
Formula: C19H26N4OS
SMILES:   S(C)c1nnc(n1C)CCNC(=O)C(C1CCCC1)c1ccccc1
InChI:   InChI=1/C19H26N4OS/c1-23-16(21-22-19(23)25-2)12-13-20-18(24)17(15-10-6-7-11-15)14-8-4-3-5-9-14/h3-5,8-9,15,17H,6-7,10-13H2,1-2H3,(H,20,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=64.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.51 g/mol  logS: -5.52993  SlogP: 3.52887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753422  Sterimol/B1: 2.12549  Sterimol/B2: 5.39553  Sterimol/B3: 5.9477
  Sterimol/B4: 6.16703  Sterimol/L: 17.961 
 
 Surface and Volume Properties
  Accessible surface: 644.32  Positive charged surface: 429.114  Negative charged surface: 215.206  Volume: 358.125
  Hydrophobic surface: 533.612  Hydrophilic surface: 110.708
 
 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.