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IBS-ZINC02394985

 MMsINC code: MMs01849851
Type: Neutral
Formula: C23H26N4O2S
SMILES:   S(CC(=O)NCCCN1CCOCC1)c1nc(c2c(n1)cccc2)-c1ccccc1
InChI:   InChI=1/C23H26N4O2S/c28-21(24-11-6-12-27-13-15-29-16-14-27)17-30-23-25-20-10-5-4-9-19(20)22(26-23)18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -6.71645  SlogP: 3.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150243  Sterimol/B1: 2.84388  Sterimol/B2: 3.07132  Sterimol/B3: 3.24124
  Sterimol/B4: 8.31285  Sterimol/L: 23.6169 
 
 Surface and Volume Properties
  Accessible surface: 751.55  Positive charged surface: 507.329  Negative charged surface: 236.098  Volume: 408.5
  Hydrophobic surface: 614.518  Hydrophilic surface: 137.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01849852
IBS-ZINC02394985