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ENAMINE-ZINC05016344

 MMsINC code: MMs01574833
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(C(C(=O)Nc1ccc(cc1)C(=O)C)C)C1=Nc2c(cccc2)C(=O)N1CC(C)C
InChI:   InChI=1/C23H25N3O3S/c1-14(2)13-26-22(29)19-7-5-6-8-20(19)25-23(26)30-16(4)21(28)24-18-11-9-17(10-12-18)15(3)27/h5-12,14,16H,13H2,1-4H3,(H,24,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -6.49996  SlogP: 4.7489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309516  Sterimol/B1: 1.99255  Sterimol/B2: 3.38324  Sterimol/B3: 3.4665
  Sterimol/B4: 10.8755  Sterimol/L: 19.2452 
 
 Surface and Volume Properties
  Accessible surface: 705.184  Positive charged surface: 418.59  Negative charged surface: 286.595  Volume: 401.875
  Hydrophobic surface: 530.226  Hydrophilic surface: 174.958
 
 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.