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ANALYTICONDISCOVERY-ZINC03841713

 MMsINC code: MMs00028446
Type: Neutral
Formula: C14H24N2O3S
SMILES:   S=C(NC1CCCCC1)NC1C2OCC(OC)C2OC1
InChI:   InChI=1/C14H24N2O3S/c1-17-11-8-19-12-10(7-18-13(11)12)16-14(20)15-9-5-3-2-4-6-9/h9-13H,2-8H2,1H3,(H2,15,16,20)/t10-,11+,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=83.8204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.423 g/mol  logS: -3.01771  SlogP: 0.9644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0472568  Sterimol/B1: 3.31926  Sterimol/B2: 3.70392  Sterimol/B3: 3.9293
  Sterimol/B4: 3.99252  Sterimol/L: 17.7282 
 
 Surface and Volume Properties
  Accessible surface: 553.978  Positive charged surface: 447.39  Negative charged surface: 106.588  Volume: 286.875
  Hydrophobic surface: 440.742  Hydrophilic surface: 113.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00028447
ANALYTICONDISCOVERY-ZINC03841713