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ENAMINE-ZINC02627520

 MMsINC code: MMs01259859
Type: Neutral
Formula: C19H21N3OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)c2cc(C)c(cc2C)C)n1CC
InChI:   InChI=1/C19H21N3OS2/c1-5-22-18(17-7-6-8-24-17)20-21-19(22)25-11-16(23)15-10-13(3)12(2)9-14(15)4/h6-10H,5,11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.529 g/mol  logS: -7.65696  SlogP: 5.19316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016544  Sterimol/B1: 2.02333  Sterimol/B2: 2.52472  Sterimol/B3: 3.70395
  Sterimol/B4: 7.17813  Sterimol/L: 19.8089 
 
 Surface and Volume Properties
  Accessible surface: 640.083  Positive charged surface: 361.173  Negative charged surface: 278.91  Volume: 353.375
  Hydrophobic surface: 530.875  Hydrophilic surface: 109.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.