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ASINEX-ZINC04874921

 MMsINC code: MMs00391894
Type: Neutral
Formula: C19H21ClN6OS
SMILES:   Clc1ccc(cc1)C(N1CCC(CC1)C(=O)N)c1nnnn1Cc1sccc1
InChI:   InChI=1/C19H21ClN6OS/c20-15-5-3-13(4-6-15)17(25-9-7-14(8-10-25)18(21)27)19-22-23-24-26(19)12-16-2-1-11-28-16/h1-6,11,14,17H,7-10,12H2,(H2,21,27)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=71.0859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.937 g/mol  logS: -3.59692  SlogP: 3.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100614  Sterimol/B1: 3.57421  Sterimol/B2: 3.58578  Sterimol/B3: 4.53363
  Sterimol/B4: 9.07858  Sterimol/L: 16.7941 
 
 Surface and Volume Properties
  Accessible surface: 623.855  Positive charged surface: 321.982  Negative charged surface: 269.327  Volume: 369.5
  Hydrophobic surface: 491.446  Hydrophilic surface: 132.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00391895
ASINEX-ZINC04874921