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CHEMDIV-ZINC03062407

 MMsINC code: MMs00909296
Type: Neutral
Formula: C24H21ClN2O4S
SMILES:   Clc1cc(ccc1)CN1c2cc(ccc2S(=O)(=O)c2c(cccc2)C1=O)C(=O)NCCC
InChI:   InChI=1/C24H21ClN2O4S/c1-2-12-26-23(28)17-10-11-22-20(14-17)27(15-16-6-5-7-18(25)13-16)24(29)19-8-3-4-9-21(19)32(22,30)31/h3-11,13-14H,2,12,15H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.961 g/mol  logS: -6.74523  SlogP: 4.7394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108853  Sterimol/B1: 3.71863  Sterimol/B2: 5.08866  Sterimol/B3: 6.64591
  Sterimol/B4: 6.72646  Sterimol/L: 18.2395 
 
 Surface and Volume Properties
  Accessible surface: 697.136  Positive charged surface: 361.292  Negative charged surface: 335.844  Volume: 411.25
  Hydrophobic surface: 564.479  Hydrophilic surface: 132.657
 
 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.