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ENAMINE-ZINC03296986

 MMsINC code: MMs01356472
Type: Neutral
Formula: C25H20ClNO6S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC2=CC(Oc3c2c2c(cc3)cccc2)=O)=O)c
c1
InChI:   InChI=1/C25H20ClNO6S/c26-18-8-10-19(11-9-18)34(30,31)27-13-3-6-21(27)25(29)32-15-17-14-23(28)33-22-12-7-16-4-1-2-5-20(16)24(17)22/h1-2,4-5,7-12,14,21H,3,6,13,15H2/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=138.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.955 g/mol  logS: -8.06121  SlogP: 4.1921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595422  Sterimol/B1: 2.87941  Sterimol/B2: 4.54769  Sterimol/B3: 5.10976
  Sterimol/B4: 9.78586  Sterimol/L: 15.8346 
 
 Surface and Volume Properties
  Accessible surface: 679.946  Positive charged surface: 336.261  Negative charged surface: 334.841  Volume: 421.25
  Hydrophobic surface: 551.341  Hydrophilic surface: 128.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.