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ASINEX-ZINC04320894

 MMsINC code: MMs00325620
Type: Neutral
Formula: C8H17NO5S
SMILES:   S1CCNC1C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C8H17NO5S/c10-3-4(11)5(12)6(13)7(14)8-9-1-2-15-8/h4-14H,1-3H2/t4-,5-,6-,7+,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.292 g/mol  logS: 0.63377  SlogP: -2.9152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915965  Sterimol/B1: 3.10353  Sterimol/B2: 3.36713  Sterimol/B3: 3.42377
  Sterimol/B4: 3.60555  Sterimol/L: 14.0918 
 
 Surface and Volume Properties
  Accessible surface: 428.136  Positive charged surface: 311.495  Negative charged surface: 116.642  Volume: 210
  Hydrophobic surface: 190.533  Hydrophilic surface: 237.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.