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NCID-ZINC04775610

 MMsINC code: MMs02404133
Type: Neutral
Formula: C6H13NO3S
SMILES:   SC1C(N)C(OC1OC)CO
InChI:   InChI=1/C6H13NO3S/c1-9-6-5(11)4(7)3(2-8)10-6/h3-6,8,11H,2,7H2,1H3/t3-,4+,5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.24 g/mol  logS: -0.38267  SlogP: -1.0243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124137  Sterimol/B1: 2.80358  Sterimol/B2: 3.06318  Sterimol/B3: 3.14863
  Sterimol/B4: 6.02185  Sterimol/L: 9.34409 
 
 Surface and Volume Properties
  Accessible surface: 362.297  Positive charged surface: 278.886  Negative charged surface: 83.411  Volume: 161.125
  Hydrophobic surface: 204.285  Hydrophilic surface: 158.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.