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ENAMINE-ZINC06880385

 MMsINC code: MMs01708821
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1c2c(nc1C1N(CCC1)C(=O)c1[nH]c(C)c(C(O)C)c1C)cccc2
InChI:   InChI=1/C20H23N3O2S/c1-11-17(13(3)24)12(2)21-18(11)20(25)23-10-6-8-15(23)19-22-14-7-4-5-9-16(14)26-19/h4-5,7,9,13,15,21,24H,6,8,10H2,1-3H3/t13-,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -3.43046  SlogP: 4.46284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986097  Sterimol/B1: 2.50935  Sterimol/B2: 2.79338  Sterimol/B3: 6.14836
  Sterimol/B4: 7.97925  Sterimol/L: 16.7348 
 
 Surface and Volume Properties
  Accessible surface: 626.312  Positive charged surface: 391.388  Negative charged surface: 234.923  Volume: 352
  Hydrophobic surface: 511.297  Hydrophilic surface: 115.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.