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OTAVA-ZINC01935869

 MMsINC code: MMs02570075
Type: Neutral
Formula: C21H24N2O2S2
SMILES:   s1cc(c2c1ncnc2SCC(OCCCCC)=O)-c1cc(C)c(cc1)C
InChI:   InChI=1/C21H24N2O2S2/c1-4-5-6-9-25-18(24)12-27-21-19-17(11-26-20(19)22-13-23-21)16-8-7-14(2)15(3)10-16/h7-8,10-11,13H,4-6,9,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.567 g/mol  logS: -9.22714  SlogP: 5.80064  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0311388  Sterimol/B1: 3.58172  Sterimol/B2: 3.61074  Sterimol/B3: 5.28604
  Sterimol/B4: 8.28107  Sterimol/L: 19.418 
 
 Surface and Volume Properties
  Accessible surface: 696.792  Positive charged surface: 459.004  Negative charged surface: 232.667  Volume: 384.5
  Hydrophobic surface: 559.982  Hydrophilic surface: 136.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.