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ENAMINE-ZINC05213611

 MMsINC code: MMs01599477
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S(CC(=O)NC1CCCc2c1cccc2)C1=Nc2c(cccc2)C(=O)N1CC
InChI:   InChI=1/C22H23N3O2S/c1-2-25-21(27)17-11-5-6-12-19(17)24-22(25)28-14-20(26)23-18-13-7-9-15-8-3-4-10-16(15)18/h3-6,8,10-12,18H,2,7,9,13-14H2,1H3,(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.30184  SlogP: 4.17227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882075  Sterimol/B1: 2.56969  Sterimol/B2: 2.75204  Sterimol/B3: 6.63527
  Sterimol/B4: 9.24466  Sterimol/L: 17.6931 
 
 Surface and Volume Properties
  Accessible surface: 667.992  Positive charged surface: 422.348  Negative charged surface: 245.644  Volume: 373.625
  Hydrophobic surface: 550.73  Hydrophilic surface: 117.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.