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IBS-ZINC02093280

 MMsINC code: MMs01782866
Type: Neutral
Formula: C27H25NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1cc2OC(=O)C=C(c2cc1)CCC)=O)c1ccccc1)c1ccc(c
c1)C
InChI:   InChI=1/C27H25NO6S/c1-3-7-20-16-25(29)34-24-17-21(12-15-23(20)24)33-27(30)26(19-8-5-4-6-9-19)28-35(31,32)22-13-10-18(2)11-14-22/h4-6,8-17,26,28H,3,7H2,1-2H3/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=99.0714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.564 g/mol  logS: -8.35214  SlogP: 4.81822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070824  Sterimol/B1: 3.40664  Sterimol/B2: 3.56253  Sterimol/B3: 6.65267
  Sterimol/B4: 7.20682  Sterimol/L: 21.4074 
 
 Surface and Volume Properties
  Accessible surface: 751.231  Positive charged surface: 431.301  Negative charged surface: 319.929  Volume: 451.125
  Hydrophobic surface: 558.598  Hydrophilic surface: 192.633
 
 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.