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OTAVA-ZINC01935671

 MMsINC code: MMs02569923
Type: Neutral
Formula: C20H22N2O2S2
SMILES:   s1c2ncnc(SC(C(OCCCCC)=O)C)c2cc1-c1ccccc1
InChI:   InChI=1/C20H22N2O2S2/c1-3-4-8-11-24-20(23)14(2)25-18-16-12-17(15-9-6-5-7-10-15)26-19(16)22-13-21-18/h5-7,9-10,12-14H,3-4,8,11H2,1-2H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.54 g/mol  logS: -8.57531  SlogP: 5.5723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156094  Sterimol/B1: 2.73413  Sterimol/B2: 3.96136  Sterimol/B3: 4.14126
  Sterimol/B4: 7.90387  Sterimol/L: 22.6747 
 
 Surface and Volume Properties
  Accessible surface: 684.046  Positive charged surface: 415.281  Negative charged surface: 264.025  Volume: 367
  Hydrophobic surface: 521.265  Hydrophilic surface: 162.781
 
 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.