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NCID-ZINC04830656

 MMsINC code: MMs02410783
Type: Neutral
Formula: C22H29NO9S
SMILES:   S(C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)c1ccc(N(C)C)cc
1
InChI:   InChI=1/C22H29NO9S/c1-12(24)28-11-18-19(29-13(2)25)20(30-14(3)26)21(31-15(4)27)22(32-18)33-17-9-7-16(8-10-17)23(5)6/h7-10,18-22H,11H2,1-6H3/t18-,19+,20+,21+,22+/m1/s1

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Potential Energy
Epot(MMFF94)=120.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.538 g/mol  logS: -4.16802  SlogP: 1.9278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155282  Sterimol/B1: 2.56536  Sterimol/B2: 4.89137  Sterimol/B3: 4.94057
  Sterimol/B4: 9.62971  Sterimol/L: 17.6629 
 
 Surface and Volume Properties
  Accessible surface: 749.783  Positive charged surface: 497.493  Negative charged surface: 252.29  Volume: 434.25
  Hydrophobic surface: 601.62  Hydrophilic surface: 148.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.