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CHEMDIV-ZINC06722102

 MMsINC code: MMs01001649
Type: Neutral
Formula: C21H19N3O2S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cccc2)C1C(=O)NCc1ncccc1
InChI:   InChI=1/C21H19N3O2S/c1-24-19(17-10-6-12-27-17)18(15-8-2-3-9-16(15)21(24)26)20(25)23-13-14-7-4-5-11-22-14/h2-12,18-19H,13H2,1H3,(H,23,25)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -3.89327  SlogP: 3.7319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197296  Sterimol/B1: 2.22006  Sterimol/B2: 2.53159  Sterimol/B3: 7.06619
  Sterimol/B4: 8.01955  Sterimol/L: 16.1628 
 
 Surface and Volume Properties
  Accessible surface: 620.318  Positive charged surface: 387.605  Negative charged surface: 232.712  Volume: 353.5
  Hydrophobic surface: 550.487  Hydrophilic surface: 69.831
 
 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.