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OTAVA-ZINC01935883

 MMsINC code: MMs02570082
Type: Neutral
Formula: C22H26N2O2S2
SMILES:   s1cc(c2c1ncnc2SC(C(OCCCCC)=O)C)-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H26N2O2S2/c1-5-6-7-10-26-22(25)16(4)28-21-19-18(12-27-20(19)23-13-24-21)17-9-8-14(2)15(3)11-17/h8-9,11-13,16H,5-7,10H2,1-4H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.594 g/mol  logS: -9.55435  SlogP: 6.18914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508978  Sterimol/B1: 3.143  Sterimol/B2: 4.21729  Sterimol/B3: 5.23291
  Sterimol/B4: 8.28338  Sterimol/L: 19.2768 
 
 Surface and Volume Properties
  Accessible surface: 706.882  Positive charged surface: 455.445  Negative charged surface: 247.134  Volume: 399.875
  Hydrophobic surface: 570.538  Hydrophilic surface: 136.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.