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CHEMDIV-ZINC06867151

 MMsINC code: MMs01048825
Type: Neutral
Formula: C23H25N3O2S
SMILES:   S(CC(=O)Nc1ccccc1C)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C23H25N3O2S/c1-17-8-2-4-10-19(17)24-22(27)16-29-21-14-26(20-11-5-3-9-18(20)21)15-23(28)25-12-6-7-13-25/h2-5,8-11,14H,6-7,12-13,15-16H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -5.36605  SlogP: 4.56932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026198  Sterimol/B1: 2.74353  Sterimol/B2: 3.05294  Sterimol/B3: 3.67077
  Sterimol/B4: 10.5383  Sterimol/L: 19.9989 
 
 Surface and Volume Properties
  Accessible surface: 720.393  Positive charged surface: 457.457  Negative charged surface: 257.91  Volume: 398.625
  Hydrophobic surface: 621.536  Hydrophilic surface: 98.857
 
 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.