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IFLAB-ZINC04315905

 MMsINC code: MMs02039815
Type: Neutral
Formula: C21H22N4O2S
SMILES:   S(CCNC(=O)C(=O)Nc1ccc(cc1C)C)c1[nH]cc(n1)-c1ccccc1
InChI:   InChI=1/C21H22N4O2S/c1-14-8-9-17(15(2)12-14)24-20(27)19(26)22-10-11-28-21-23-13-18(25-21)16-6-4-3-5-7-16/h3-9,12-13H,10-11H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -6.81081  SlogP: 3.54054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104712  Sterimol/B1: 2.94173  Sterimol/B2: 3.14501  Sterimol/B3: 3.24349
  Sterimol/B4: 8.30276  Sterimol/L: 21.3355 
 
 Surface and Volume Properties
  Accessible surface: 720.733  Positive charged surface: 424.172  Negative charged surface: 296.561  Volume: 377.625
  Hydrophobic surface: 529.05  Hydrophilic surface: 191.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.