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OTAVA-ZINC05334468

 MMsINC code: MMs02592325
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1c2CC(CCc2c2c1ncnc2SCC(=O)Nc1cc(ccc1OC)C)C
InChI:   InChI=1/C21H23N3O2S2/c1-12-5-7-16(26-3)15(8-12)24-18(25)10-27-20-19-14-6-4-13(2)9-17(14)28-21(19)23-11-22-20/h5,7-8,11,13H,4,6,9-10H2,1-3H3,(H,24,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -8.01009  SlogP: 4.86386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237993  Sterimol/B1: 2.05899  Sterimol/B2: 2.2372  Sterimol/B3: 4.29808
  Sterimol/B4: 10.4671  Sterimol/L: 18.342 
 
 Surface and Volume Properties
  Accessible surface: 686.287  Positive charged surface: 477.991  Negative charged surface: 203.436  Volume: 381.75
  Hydrophobic surface: 536.061  Hydrophilic surface: 150.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.