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CHEMDIV-ZINC03062393

 MMsINC code: MMs00909287
Type: Neutral
Formula: C24H21ClN2O5S
SMILES:   Clc1cc(ccc1)CN1c2cc(ccc2S(=O)(=O)c2c(cccc2)C1=O)C(=O)NCCOC
InChI:   InChI=1/C24H21ClN2O5S/c1-32-12-11-26-23(28)17-9-10-22-20(14-17)27(15-16-5-4-6-18(25)13-16)24(29)19-7-2-3-8-21(19)33(22,30)31/h2-10,13-14H,11-12,15H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.96 g/mol  logS: -6.35889  SlogP: 3.9758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107448  Sterimol/B1: 4.0512  Sterimol/B2: 4.61473  Sterimol/B3: 5.98472
  Sterimol/B4: 7.3284  Sterimol/L: 18.7322 
 
 Surface and Volume Properties
  Accessible surface: 714.936  Positive charged surface: 403.255  Negative charged surface: 311.682  Volume: 421.5
  Hydrophobic surface: 601.257  Hydrophilic surface: 113.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.