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ASINEX-ZINC01331119

 MMsINC code: MMs00237549
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)=77.7279 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: 0.0229928  Sterimol/B1: 2.37121  Sterimol/B2: 3.56406  Sterimol/B3: 4.99786
  Sterimol/B4: 5.51737  Sterimol/L: 21.8006 
 
 Surface and Volume Properties
  Accessible surface: 685.483  Positive charged surface: 430.101  Negative charged surface: 249.978  Volume: 375.5
  Hydrophobic surface: 503.734  Hydrophilic surface: 181.749
 
 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.