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ANALYTICONDISCOVERY-ZINC03841769

 MMsINC code: MMs00028509
Type: Neutral
Formula: C13H22N2O3S
SMILES:   S=C(NC1CCCCC1)NC1C2OCC(O)C2OC1
InChI:   InChI=1/C13H22N2O3S/c16-10-7-18-11-9(6-17-12(10)11)15-13(19)14-8-4-2-1-3-5-8/h8-12,16H,1-7H2,(H2,14,15,19)/t9-,10+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=73.8994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.396 g/mol  logS: -2.67253  SlogP: 0.3103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0495617  Sterimol/B1: 3.35375  Sterimol/B2: 3.52876  Sterimol/B3: 4.02563
  Sterimol/B4: 4.15235  Sterimol/L: 16.7683 
 
 Surface and Volume Properties
  Accessible surface: 517.65  Positive charged surface: 398.119  Negative charged surface: 119.532  Volume: 270.75
  Hydrophobic surface: 359.49  Hydrophilic surface: 158.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00028510
ANALYTICONDISCOVERY-ZINC03841769