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CHEMDIV-ZINC03906472

 MMsINC code: MMs00919104
Type: Neutral
Formula: C21H19N3OS
SMILES:   s1cccc1-c1nc2n(C=CC=C2)c1NC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C21H19N3OS/c1-2-16(15-9-4-3-5-10-15)21(25)23-20-19(17-11-8-14-26-17)22-18-12-6-7-13-24(18)20/h3-14,16H,2H2,1H3,(H,23,25)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.469 g/mol  logS: -5.69316  SlogP: 5.2414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698465  Sterimol/B1: 3.04864  Sterimol/B2: 3.13267  Sterimol/B3: 4.62754
  Sterimol/B4: 10.2972  Sterimol/L: 15.2946 
 
 Surface and Volume Properties
  Accessible surface: 604.336  Positive charged surface: 331.158  Negative charged surface: 273.178  Volume: 346.25
  Hydrophobic surface: 545.996  Hydrophilic surface: 58.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.