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IBS-ZINC00629650

 MMsINC code: MMs01755802
Type: Neutral
Formula: C25H20ClNO6S
SMILES:   Clc1ccc(cc1)C1=COc2c(ccc(OC(=O)C(NS(=O)(=O)c3ccc(cc3)C)C)c2)
C1=O
InChI:   InChI=1/C25H20ClNO6S/c1-15-3-10-20(11-4-15)34(30,31)27-16(2)25(29)33-19-9-12-21-23(13-19)32-14-22(24(21)28)17-5-7-18(26)8-6-17/h3-14,16,27H,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=98.8051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.955 g/mol  logS: -7.77318  SlogP: 4.53702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0408367  Sterimol/B1: 2.25894  Sterimol/B2: 2.78387  Sterimol/B3: 5.50591
  Sterimol/B4: 9.13138  Sterimol/L: 22.2301 
 
 Surface and Volume Properties
  Accessible surface: 764.892  Positive charged surface: 353.966  Negative charged surface: 410.927  Volume: 432.5
  Hydrophobic surface: 615.549  Hydrophilic surface: 149.343
 
 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.