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CHEMDIV-ZINC06783177

 MMsINC code: MMs01022755
Type: Neutral
Formula: C21H19N3O2S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cccc2)C1C(=O)Nc1nccc(c1)C
InChI:   InChI=1/C21H19N3O2S/c1-13-9-10-22-17(12-13)23-20(25)18-14-6-3-4-7-15(14)21(26)24(2)19(18)16-8-5-11-27-16/h3-12,18-19H,1-2H3,(H,22,23,25)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -4.58149  SlogP: 4.09622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156827  Sterimol/B1: 3.79711  Sterimol/B2: 5.19225  Sterimol/B3: 5.49967
  Sterimol/B4: 5.51446  Sterimol/L: 16.7498 
 
 Surface and Volume Properties
  Accessible surface: 616.846  Positive charged surface: 386.95  Negative charged surface: 229.896  Volume: 352.375
  Hydrophobic surface: 554.162  Hydrophilic surface: 62.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.