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ENAMINE-ZINC06941759

 MMsINC code: MMs01715225
Type: Tautomer
Formula: C21H25N3O3S
SMILES:   s1cccc1C1NC(=O)NC(CN(Cc2ccccc2C)C)=C1C(OCC)=O
InChI:   InChI=1/C21H25N3O3S/c1-4-27-20(25)18-16(13-24(3)12-15-9-6-5-8-14(15)2)22-21(26)23-19(18)17-10-7-11-28-17/h5-11,19H,4,12-13H2,1-3H3,(H2,22,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.515 g/mol  logS: -4.78379  SlogP: 3.72152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238698  Sterimol/B1: 2.49852  Sterimol/B2: 2.69964  Sterimol/B3: 7.36012
  Sterimol/B4: 9.81298  Sterimol/L: 14.046 
 
 Surface and Volume Properties
  Accessible surface: 615.922  Positive charged surface: 391.17  Negative charged surface: 224.752  Volume: 382.75
  Hydrophobic surface: 486.49  Hydrophilic surface: 129.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01715224
ENAMINE-ZINC06941759