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ASINEX-ZINC01331114

 MMsINC code: MMs00237547
Type: Neutral
Formula: C19H22ClN5O2S
SMILES:   Clc1c2c([nH]c3nc(SCC(=O)NC4CCCCC4C)nnc23)c(OC)cc1
InChI:   InChI=1/C19H22ClN5O2S/c1-10-5-3-4-6-12(10)21-14(26)9-28-19-23-18-17(24-25-19)15-11(20)7-8-13(27-2)16(15)22-18/h7-8,10,12H,3-6,9H2,1-2H3,(H,21,26)(H,22,23,25)/t10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=80.2472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.937 g/mol  logS: -7.40373  SlogP: 3.9551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372495  Sterimol/B1: 2.12977  Sterimol/B2: 4.73876  Sterimol/B3: 5.00369
  Sterimol/B4: 6.76895  Sterimol/L: 20.4459 
 
 Surface and Volume Properties
  Accessible surface: 680.07  Positive charged surface: 423.681  Negative charged surface: 250.985  Volume: 371
  Hydrophobic surface: 506.952  Hydrophilic surface: 173.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.