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ENAMINE-ZINC06087748

 MMsINC code: MMs01655974
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NCCSCc1ccccc1)C2=O
InChI:   InChI=1/C21H23N3O2S2/c25-18(22-10-11-27-13-15-6-2-1-3-7-15)12-24-14-23-20-19(21(24)26)16-8-4-5-9-17(16)28-20/h1-3,6-7,14H,4-5,8-13H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -5.96791  SlogP: 4.05844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297311  Sterimol/B1: 2.9931  Sterimol/B2: 3.26197  Sterimol/B3: 4.54861
  Sterimol/B4: 6.81009  Sterimol/L: 22.2219 
 
 Surface and Volume Properties
  Accessible surface: 708.974  Positive charged surface: 458.775  Negative charged surface: 250.199  Volume: 386.625
  Hydrophobic surface: 567.677  Hydrophilic surface: 141.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.