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NCID-ZINC01583404

 MMsINC code: MMs02240292
Type: Neutral
Formula: C20H28N2O6S2
SMILES:   S=C(OC1C(OC(=S)N(C)C)C2OC(OCC2OC1OC)c1ccccc1)N(C)C
InChI:   InChI=1/C20H28N2O6S2/c1-21(2)19(29)27-15-14-13(11-24-17(26-14)12-9-7-6-8-10-12)25-18(23-5)16(15)28-20(30)22(3)4/h6-10,13-18H,11H2,1-5H3/t13-,14+,15-,16+,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.584 g/mol  logS: -5.21874  SlogP: 2.0308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227345  Sterimol/B1: 2.82143  Sterimol/B2: 5.58823  Sterimol/B3: 6.16372
  Sterimol/B4: 7.87119  Sterimol/L: 16.5823 
 
 Surface and Volume Properties
  Accessible surface: 681.737  Positive charged surface: 521.517  Negative charged surface: 160.22  Volume: 415.875
  Hydrophobic surface: 575.227  Hydrophilic surface: 106.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.