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NCID-ZINC05835363

 MMsINC code: MMs02504499
Type: Neutral
Formula: C27H26ClNO5S
SMILES:   Clc1ccc(cc1)C(=O)NC1C2=CC(=O)C(SC)=CC=C2c2c(cc(OC)c(OC)c2OC)
CC1
InChI:   InChI=1/C27H26ClNO5S/c1-32-22-13-16-7-11-20(29-27(31)15-5-8-17(28)9-6-15)19-14-21(30)23(35-4)12-10-18(19)24(16)26(34-3)25(22)33-2/h5-6,8-10,12-14,20H,7,11H2,1-4H3,(H,29,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.026 g/mol  logS: -7.64424  SlogP: 5.24997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.257706  Sterimol/B1: 2.12068  Sterimol/B2: 3.715  Sterimol/B3: 6.35351
  Sterimol/B4: 12.1788  Sterimol/L: 17.9017 
 
 Surface and Volume Properties
  Accessible surface: 746.596  Positive charged surface: 450.834  Negative charged surface: 295.762  Volume: 460
  Hydrophobic surface: 624.348  Hydrophilic surface: 122.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.