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CHEMBLOCK-ZINC02170939

 MMsINC code: MMs00529700
Type: Neutral
Formula: C18H21N3O2S
SMILES:   S(CCCC(=O)NCc1cccnc1)CC(=O)Nc1ccccc1
InChI:   InChI=1/C18H21N3O2S/c22-17(20-13-15-6-4-10-19-12-15)9-5-11-24-14-18(23)21-16-7-2-1-3-8-16/h1-4,6-8,10,12H,5,9,11,13-14H2,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -3.34487  SlogP: 3.1163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171814  Sterimol/B1: 3.34319  Sterimol/B2: 3.56609  Sterimol/B3: 3.74478
  Sterimol/B4: 4.4589  Sterimol/L: 23.6236 
 
 Surface and Volume Properties
  Accessible surface: 659.67  Positive charged surface: 445.285  Negative charged surface: 214.385  Volume: 334.125
  Hydrophobic surface: 516.285  Hydrophilic surface: 143.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.