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ASINEX-ZINC05027615

 MMsINC code: MMs00439131
Type: Neutral
Formula: C15H24N2O3S
SMILES:   S(=O)(=O)(NCCN1CCOCC1)c1ccc(C)c(C)c1C
InChI:   InChI=1/C15H24N2O3S/c1-12-4-5-15(14(3)13(12)2)21(18,19)16-6-7-17-8-10-20-11-9-17/h4-5,16H,6-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.434 g/mol  logS: -2.52054  SlogP: 1.22236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147346  Sterimol/B1: 2.11837  Sterimol/B2: 3.53908  Sterimol/B3: 5.53121
  Sterimol/B4: 6.90621  Sterimol/L: 14.7126 
 
 Surface and Volume Properties
  Accessible surface: 548.064  Positive charged surface: 382.525  Negative charged surface: 165.54  Volume: 299.875
  Hydrophobic surface: 461.295  Hydrophilic surface: 86.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00439132
ASINEX-ZINC05027615