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NCID-ZINC06020071

 MMsINC code: MMs02518273
Type: Neutral
Formula: C18H31NO6S
SMILES:   S=C(NC(CC)CO)CC1OC(C2OC(OC12)(C)C)C1OC(OC1)(C)C
InChI:   InChI=1/C18H31NO6S/c1-6-10(8-20)19-13(26)7-11-15-16(25-18(4,5)24-15)14(22-11)12-9-21-17(2,3)23-12/h10-12,14-16,20H,6-9H2,1-5H3,(H,19,26)/t10-,11+,12-,14-,15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=125.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.513 g/mol  logS: -3.78691  SlogP: 1.5034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110955  Sterimol/B1: 3.06036  Sterimol/B2: 4.86401  Sterimol/B3: 5.21352
  Sterimol/B4: 6.36034  Sterimol/L: 17.1169 
 
 Surface and Volume Properties
  Accessible surface: 665.453  Positive charged surface: 490.284  Negative charged surface: 175.169  Volume: 371.875
  Hydrophobic surface: 447.306  Hydrophilic surface: 218.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.