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PUBCHEM-ZINC06190779

 MMsINC code: MMs03591012
Type: Neutral
Formula: C21H19N3S
SMILES:   s1cccc1C=1NN=C(N=C2C=1C=CC=C2)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H19N3S/c1-14(2)15-9-11-16(12-10-15)21-22-18-7-4-3-6-17(18)20(23-24-21)19-8-5-13-25-19/h3-14,23H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.47 g/mol  logS: -6.93314  SlogP: 5.1146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289569  Sterimol/B1: 2.33611  Sterimol/B2: 4.38183  Sterimol/B3: 4.90211
  Sterimol/B4: 6.31172  Sterimol/L: 18.1072 
 
 Surface and Volume Properties
  Accessible surface: 608.953  Positive charged surface: 343.65  Negative charged surface: 265.303  Volume: 341
  Hydrophobic surface: 517.169  Hydrophilic surface: 91.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.