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ASINEX-ZINC04848557

 MMsINC code: MMs00378945
Type: Neutral
Formula: C20H21ClN4OS
SMILES:   Clc1ccccc1C(=O)NCCNc1nc(nc2sc3CCCCc3c12)C
InChI:   InChI=1/C20H21ClN4OS/c1-12-24-18(17-14-7-3-5-9-16(14)27-20(17)25-12)22-10-11-23-19(26)13-6-2-4-8-15(13)21/h2,4,6,8H,3,5,7,9-11H2,1H3,(H,23,26)(H,22,24,25)

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Potential Energy
Epot(MMFF94)=78.4658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.934 g/mol  logS: -6.41625  SlogP: 4.37376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129273  Sterimol/B1: 2.09062  Sterimol/B2: 2.84945  Sterimol/B3: 3.03615
  Sterimol/B4: 10.4696  Sterimol/L: 18.8052 
 
 Surface and Volume Properties
  Accessible surface: 664.617  Positive charged surface: 400.284  Negative charged surface: 259.395  Volume: 365.5
  Hydrophobic surface: 583.046  Hydrophilic surface: 81.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.