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ENAMINE-ZINC05688880

 MMsINC code: MMs01633332
Type: Neutral
Formula: C23H23N3O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)NCCc1ncccc1
InChI:   InChI=1/C23H23N3O3S/c1-17-15-18-7-2-3-11-22(18)26(17)30(28,29)21-10-6-8-19(16-21)23(27)25-14-12-20-9-4-5-13-24-20/h2-11,13,16-17H,12,14-15H2,1H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.50366  SlogP: 3.19394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618641  Sterimol/B1: 2.5473  Sterimol/B2: 4.46601  Sterimol/B3: 4.5432
  Sterimol/B4: 7.46204  Sterimol/L: 20.5639 
 
 Surface and Volume Properties
  Accessible surface: 690.898  Positive charged surface: 408.546  Negative charged surface: 282.352  Volume: 393.5
  Hydrophobic surface: 576.469  Hydrophilic surface: 114.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.