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NCID-ZINC04721845

 MMsINC code: MMs02397267
Type: Neutral
Formula: C16H21NO5S2
SMILES:   S(C(=S)NC1C2OC(OCC2OC(OC)C1O)c1ccccc1)C
InChI:   InChI=1/C16H21NO5S2/c1-19-15-12(18)11(17-16(23)24-2)13-10(21-15)8-20-14(22-13)9-6-4-3-5-7-9/h3-7,10-15,18H,8H2,1-2H3,(H,17,23)/t10-,11-,12+,13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.478 g/mol  logS: -4.24097  SlogP: 1.5344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07525  Sterimol/B1: 2.26274  Sterimol/B2: 2.86537  Sterimol/B3: 4.28337
  Sterimol/B4: 11.2208  Sterimol/L: 15.2931 
 
 Surface and Volume Properties
  Accessible surface: 610.498  Positive charged surface: 384.757  Negative charged surface: 225.741  Volume: 328.875
  Hydrophobic surface: 451.971  Hydrophilic surface: 158.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.