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PUBCHEM-ZINC00611579

 MMsINC code: MMs02712835
Type: Neutral
Formula: C16H24N2O3S
SMILES:   S=C(NC(C)c1cc(OC)ccc1OC)NCC1OCCC1
InChI:   InChI=1/C16H24N2O3S/c1-11(14-9-12(19-2)6-7-15(14)20-3)18-16(22)17-10-13-5-4-8-21-13/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H2,17,18,22)/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.445 g/mol  logS: -3.71186  SlogP: 2.5034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0664826  Sterimol/B1: 2.25044  Sterimol/B2: 3.35894  Sterimol/B3: 5.84202
  Sterimol/B4: 8.27622  Sterimol/L: 16.1935 
 
 Surface and Volume Properties
  Accessible surface: 605.761  Positive charged surface: 458.268  Negative charged surface: 147.493  Volume: 315.875
  Hydrophobic surface: 487.108  Hydrophilic surface: 118.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.