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NCID-ZINC04706597

MMsINC code: MMs02395161

Type: Neutral
Formula: C9H19NO5S
SMILES:   SCCNC1C(O)C(OC(OC)C1O)CO
InChI:   InChI=1/C9H19NO5S/c1-14-9-8(13)6(10-2-3-16)7(12)5(4-11)15-9/h5-13,16H,2-4H2,1H3/t5-,6+,7+,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.0705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.319 g/mol  logS: -0.05317  SlogP: -2.0402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102767  Sterimol/B1: 2.2308  Sterimol/B2: 2.46219  Sterimol/B3: 4.21859
  Sterimol/B4: 6.73142  Sterimol/L: 14.2688 
 
 Surface and Volume Properties
  Accessible surface: 468.306  Positive charged surface: 366.847  Negative charged surface: 101.459  Volume: 226.125
  Hydrophobic surface: 269.776  Hydrophilic surface: 198.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02395162
NCID-ZINC04706597