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CHEMDIV-ZINC02912079

 MMsINC code: MMs00889585
Type: Neutral
Formula: C23H31N3O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1N1CCCC1)C(=O)NCCC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C23H31N3O3S/c1-17(2)12-13-24-23(27)19-8-11-22(26-14-4-5-15-26)21(16-19)25-30(28,29)20-9-6-18(3)7-10-20/h6-11,16-17,25H,4-5,12-15H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -5.70598  SlogP: 4.17192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123838  Sterimol/B1: 2.09748  Sterimol/B2: 2.52935  Sterimol/B3: 7.40084
  Sterimol/B4: 11.5166  Sterimol/L: 16.9446 
 
 Surface and Volume Properties
  Accessible surface: 730.483  Positive charged surface: 482.772  Negative charged surface: 247.711  Volume: 420
  Hydrophobic surface: 560.185  Hydrophilic surface: 170.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.