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IBS-ZINC02092452

 MMsINC code: MMs01782631
Type: Neutral
Formula: C23H23NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1ccc2c(OC(=O)C3=C2CCC3)c1C)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C23H23NO6S/c1-13-7-9-16(10-8-13)31(27,28)24-15(3)22(25)29-20-12-11-18-17-5-4-6-19(17)23(26)30-21(18)14(20)2/h7-12,15,24H,4-6H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=92.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.504 g/mol  logS: -6.47161  SlogP: 3.43234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409337  Sterimol/B1: 2.53188  Sterimol/B2: 2.99646  Sterimol/B3: 5.70868
  Sterimol/B4: 6.04893  Sterimol/L: 21.2134 
 
 Surface and Volume Properties
  Accessible surface: 695.497  Positive charged surface: 402.293  Negative charged surface: 293.204  Volume: 396.375
  Hydrophobic surface: 523.114  Hydrophilic surface: 172.383
 
 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.