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ENAMINE-ZINC03410583

 MMsINC code: MMs01425464
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(=O)C)C1=Nc2c(cccc2)C(=O)N1C(CC)C
InChI:   InChI=1/C22H23N3O3S/c1-4-14(2)25-21(28)18-7-5-6-8-19(18)24-22(25)29-13-20(27)23-17-11-9-16(10-12-17)15(3)26/h5-12,14H,4,13H2,1-3H3,(H,23,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -6.29819  SlogP: 4.5029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389485  Sterimol/B1: 2.29272  Sterimol/B2: 2.82051  Sterimol/B3: 6.04226
  Sterimol/B4: 9.14615  Sterimol/L: 19.6733 
 
 Surface and Volume Properties
  Accessible surface: 691.235  Positive charged surface: 412.985  Negative charged surface: 278.251  Volume: 385.125
  Hydrophobic surface: 520.997  Hydrophilic surface: 170.238
 
 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.