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ENAMINE-ZINC00641590

 MMsINC code: MMs01234737
Type: Neutral
Formula: C22H23N3O2S2
SMILES:   s1c2N=C(SCC(=O)N3CCc4c(C3)cccc4)N(CC=C)C(=O)c2c(C)c1C
InChI:   InChI=1/C22H23N3O2S2/c1-4-10-25-21(27)19-14(2)15(3)29-20(19)23-22(25)28-13-18(26)24-11-9-16-7-5-6-8-17(16)12-24/h4-8H,1,9-13H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.577 g/mol  logS: -6.08675  SlogP: 4.57871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479856  Sterimol/B1: 3.71833  Sterimol/B2: 3.84161  Sterimol/B3: 5.05651
  Sterimol/B4: 7.91404  Sterimol/L: 17.2539 
 
 Surface and Volume Properties
  Accessible surface: 694.08  Positive charged surface: 413.258  Negative charged surface: 280.823  Volume: 395.625
  Hydrophobic surface: 560.347  Hydrophilic surface: 133.733
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.