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CHEMDIV-ZINC04192672

 MMsINC code: MMs00931843
Type: Neutral
Formula: C23H22N2O3S
SMILES:   s1c-2c(cc1C(=O)NCCCN(CC)c1ccccc1)C(Oc1c-2cccc1)=O
InChI:   InChI=1/C23H22N2O3S/c1-2-25(16-9-4-3-5-10-16)14-8-13-24-22(26)20-15-18-21(29-20)17-11-6-7-12-19(17)28-23(18)27/h3-7,9-12,15H,2,8,13-14H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -6.86389  SlogP: 4.5941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653867  Sterimol/B1: 2.53295  Sterimol/B2: 3.4832  Sterimol/B3: 6.5845
  Sterimol/B4: 7.03494  Sterimol/L: 19.3989 
 
 Surface and Volume Properties
  Accessible surface: 697.426  Positive charged surface: 384.19  Negative charged surface: 313.236  Volume: 381.5
  Hydrophobic surface: 551.59  Hydrophilic surface: 145.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.