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ENAMINE-ZINC03517833

 MMsINC code: MMs01487194
Type: Neutral
Formula: C21H23N3O3S
SMILES:   s1c2c(nc1NC(=O)C(NC(=O)c1ccccc1OCC)C(C)C)cccc2
InChI:   InChI=1/C21H23N3O3S/c1-4-27-16-11-7-5-9-14(16)19(25)23-18(13(2)3)20(26)24-21-22-15-10-6-8-12-17(15)28-21/h5-13,18H,4H2,1-3H3,(H,23,25)(H,22,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -5.92263  SlogP: 4.0881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720599  Sterimol/B1: 2.3282  Sterimol/B2: 2.38731  Sterimol/B3: 6.78941
  Sterimol/B4: 7.91385  Sterimol/L: 19.7921 
 
 Surface and Volume Properties
  Accessible surface: 680.346  Positive charged surface: 414.201  Negative charged surface: 266.146  Volume: 373.875
  Hydrophobic surface: 530.348  Hydrophilic surface: 149.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.