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ENAMINE-ZINC02634011

 MMsINC code: MMs01264263
Type: Neutral
Formula: C20H23N3O3S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(=O)Nc1ccc(NC(=O)C)cc1)C
InChI:   InChI=1/C20H23N3O3S/c1-14(24)21-16-8-10-17(11-9-16)22-20(26)18(12-13-27-2)23-19(25)15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -4.93054  SlogP: 3.1352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033431  Sterimol/B1: 2.42429  Sterimol/B2: 4.08881  Sterimol/B3: 5.03894
  Sterimol/B4: 7.51341  Sterimol/L: 19.7432 
 
 Surface and Volume Properties
  Accessible surface: 687.069  Positive charged surface: 397.708  Negative charged surface: 289.361  Volume: 367
  Hydrophobic surface: 536.029  Hydrophilic surface: 151.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.