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CHEMDIV-ZINC03062461

 MMsINC code: MMs00909333
Type: Neutral
Formula: C25H23ClN2O4S
SMILES:   Clc1cc(ccc1)CN1c2cc(ccc2S(=O)(=O)c2c(cccc2)C1=O)C(=O)NCCCC
InChI:   InChI=1/C25H23ClN2O4S/c1-2-3-13-27-24(29)18-11-12-23-21(15-18)28(16-17-7-6-8-19(26)14-17)25(30)20-9-4-5-10-22(20)33(23,31)32/h4-12,14-15H,2-3,13,16H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.988 g/mol  logS: -7.26045  SlogP: 5.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870486  Sterimol/B1: 4.37151  Sterimol/B2: 4.38609  Sterimol/B3: 6.57978
  Sterimol/B4: 6.79472  Sterimol/L: 19.6156 
 
 Surface and Volume Properties
  Accessible surface: 729.144  Positive charged surface: 386.657  Negative charged surface: 342.486  Volume: 430.25
  Hydrophobic surface: 597.365  Hydrophilic surface: 131.779
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.