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ASINEX-ZINC04848311

 MMsINC code: MMs00378697
Type: Neutral
Formula: C21H26N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCc1ccccc1)C1CCCC1
InChI:   InChI=1/C21H26N4O3S/c26-18(24-21-22-12-13-29-21)10-11-20(28)25(17-8-4-5-9-17)15-19(27)23-14-16-6-2-1-3-7-16/h1-3,6-7,12-13,17H,4-5,8-11,14-15H2,(H,23,27)(H,22,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -3.78515  SlogP: 3.2158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040575  Sterimol/B1: 3.2915  Sterimol/B2: 3.40045  Sterimol/B3: 3.52902
  Sterimol/B4: 8.2439  Sterimol/L: 22.0796 
 
 Surface and Volume Properties
  Accessible surface: 718.222  Positive charged surface: 462.658  Negative charged surface: 255.564  Volume: 391.75
  Hydrophobic surface: 576.148  Hydrophilic surface: 142.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.