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ENAMINE-ZINC05053525

 MMsINC code: MMs01579508
Type: Neutral
Formula: C19H21N5O2S
SMILES:   S(CC(=O)N(Cc1ccccc1)C(C)C)c1nnnn1-c1ccc(O)cc1
InChI:   InChI=1/C19H21N5O2S/c1-14(2)23(12-15-6-4-3-5-7-15)18(26)13-27-19-20-21-22-24(19)16-8-10-17(25)11-9-16/h3-11,14,25H,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.476 g/mol  logS: -4.80342  SlogP: 3.1636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698116  Sterimol/B1: 2.5452  Sterimol/B2: 3.69784  Sterimol/B3: 4.7991
  Sterimol/B4: 7.41318  Sterimol/L: 17.1543 
 
 Surface and Volume Properties
  Accessible surface: 639.23  Positive charged surface: 338.615  Negative charged surface: 267.646  Volume: 359.25
  Hydrophobic surface: 459.551  Hydrophilic surface: 179.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.