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NCID-ZINC04933639

MMsINC code: MMs02416653

Type: Neutral
Formula: C9H14O6S
SMILES:   S=C1OC(CO1)C1OC(OCC)C(O)C1O
InChI:   InChI=1/C9H14O6S/c1-2-12-8-6(11)5(10)7(15-8)4-3-13-9(16)14-4/h4-8,10-11H,2-3H2,1H3/t4-,5-,6+,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.0959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.271 g/mol  logS: -1.71463  SlogP: -0.8301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096884  Sterimol/B1: 2.52236  Sterimol/B2: 3.26969  Sterimol/B3: 3.4733
  Sterimol/B4: 6.27933  Sterimol/L: 14.3625 
 
 Surface and Volume Properties
  Accessible surface: 459.971  Positive charged surface: 301.074  Negative charged surface: 158.896  Volume: 211.75
  Hydrophobic surface: 226.541  Hydrophilic surface: 233.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.