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IBS-ZINC02095161

 MMsINC code: MMs01783366
Type: Neutral
Formula: C29H29NO6S
SMILES:   S(=O)(=O)(NC(CC)C(Oc1c2c(OC(=O)C(Cc3ccccc3)=C2C)cc(c1)C)=O)c
1ccc(cc1)C
InChI:   InChI=1/C29H29NO6S/c1-5-24(30-37(33,34)22-13-11-18(2)12-14-22)29(32)36-26-16-19(3)15-25-27(26)20(4)23(28(31)35-25)17-21-9-7-6-8-10-21/h6-16,24,30H,5,17H2,1-4H3/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=140.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.618 g/mol  logS: -8.39566  SlogP: 4.90111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183878  Sterimol/B1: 2.06233  Sterimol/B2: 2.17231  Sterimol/B3: 7.59049
  Sterimol/B4: 11.099  Sterimol/L: 17.1969 
 
 Surface and Volume Properties
  Accessible surface: 749.971  Positive charged surface: 422.149  Negative charged surface: 327.822  Volume: 481.25
  Hydrophobic surface: 601.415  Hydrophilic surface: 148.556
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.