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IBS-ZINC02092017

 MMsINC code: MMs01782495
Type: Neutral
Formula: C24H25NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1cc(cc2OC(=O)C3=C(c12)CCCC3)C)=O)C)c1ccc(cc
1)C
InChI:   InChI=1/C24H25NO6S/c1-14-8-10-17(11-9-14)32(28,29)25-16(3)23(26)30-20-12-15(2)13-21-22(20)18-6-4-5-7-19(18)24(27)31-21/h8-13,16,25H,4-7H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.531 g/mol  logS: -7.30028  SlogP: 3.82244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101456  Sterimol/B1: 3.81744  Sterimol/B2: 4.07503  Sterimol/B3: 4.70877
  Sterimol/B4: 7.88067  Sterimol/L: 16.4484 
 
 Surface and Volume Properties
  Accessible surface: 644.5  Positive charged surface: 369.809  Negative charged surface: 274.691  Volume: 409.25
  Hydrophobic surface: 471.379  Hydrophilic surface: 173.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.