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IBS-ZINC00629647

 MMsINC code: MMs01755801
Type: Neutral
Formula: C25H20ClNO6S
SMILES:   Clc1ccc(cc1)C1=COc2c(ccc(OC(=O)CCNS(=O)(=O)c3ccc(cc3)C)c2)C1
=O
InChI:   InChI=1/C25H20ClNO6S/c1-16-2-9-20(10-3-16)34(30,31)27-13-12-24(28)33-19-8-11-21-23(14-19)32-15-22(25(21)29)17-4-6-18(26)7-5-17/h2-11,14-15,27H,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.955 g/mol  logS: -7.32789  SlogP: 4.53862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0482689  Sterimol/B1: 2.08169  Sterimol/B2: 3.54857  Sterimol/B3: 5.50118
  Sterimol/B4: 8.9536  Sterimol/L: 22.7323 
 
 Surface and Volume Properties
  Accessible surface: 781.477  Positive charged surface: 374.15  Negative charged surface: 407.327  Volume: 432.25
  Hydrophobic surface: 634.462  Hydrophilic surface: 147.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.