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IBS-ZINC02371706

 MMsINC code: MMs01846026
Type: Neutral
Formula: C26H29NO6S
SMILES:   S(=O)(=O)(NC(CCC)C(Oc1cc(cc2OC(=O)C3=C(c12)CCCC3)C)=O)c1ccc(
cc1)C
InChI:   InChI=1/C26H29NO6S/c1-4-7-21(27-34(30,31)18-12-10-16(2)11-13-18)26(29)33-23-15-17(3)14-22-24(23)19-8-5-6-9-20(19)25(28)32-22/h10-15,21,27H,4-9H2,1-3H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=110.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.585 g/mol  logS: -8.01727  SlogP: 4.60264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079069  Sterimol/B1: 2.50708  Sterimol/B2: 2.80135  Sterimol/B3: 6.57492
  Sterimol/B4: 10.2192  Sterimol/L: 18.3548 
 
 Surface and Volume Properties
  Accessible surface: 728.602  Positive charged surface: 431.717  Negative charged surface: 296.885  Volume: 443
  Hydrophobic surface: 556.492  Hydrophilic surface: 172.11
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.