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ASINEX-ZINC00316745

 MMsINC code: MMs00117277
Type: Neutral
Formula: C15H18N2OS
SMILES:   s1c2c(nc1NC(=O)CC1CCCCC1)cccc2
InChI:   InChI=1/C15H18N2OS/c18-14(10-11-6-2-1-3-7-11)17-15-16-12-8-4-5-9-13(12)19-15/h4-5,8-9,11H,1-3,6-7,10H2,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=38.3123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -5.55701  SlogP: 4.2052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271018  Sterimol/B1: 3.05375  Sterimol/B2: 3.28288  Sterimol/B3: 3.62361
  Sterimol/B4: 4.21944  Sterimol/L: 16.8324 
 
 Surface and Volume Properties
  Accessible surface: 513.757  Positive charged surface: 340.111  Negative charged surface: 173.646  Volume: 265.875
  Hydrophobic surface: 438.865  Hydrophilic surface: 74.892
 
 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.