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NCID-ZINC04962150

 MMsINC code: MMs02418819
Type: Neutral
Formula: C14H21NO6S
SMILES:   S(OC1C(O)C(N)C(OC1OC)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H21NO6S/c1-8-4-6-10(7-5-8)22(17,18)21-13-12(16)11(15)9(2)20-14(13)19-3/h4-7,9,11-14,16H,15H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.389 g/mol  logS: -2.38493  SlogP: 0.14832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184139  Sterimol/B1: 2.90168  Sterimol/B2: 3.5509  Sterimol/B3: 5.36461
  Sterimol/B4: 6.19944  Sterimol/L: 14.2212 
 
 Surface and Volume Properties
  Accessible surface: 526.523  Positive charged surface: 353.648  Negative charged surface: 172.875  Volume: 292.625
  Hydrophobic surface: 367.729  Hydrophilic surface: 158.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs02418820
NCID-ZINC04962150