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ENAMINE-ZINC03330635

 MMsINC code: MMs01376462
Type: Neutral
Formula: C21H25N3O2S2
SMILES:   s1c2c(nc1Nc1ccc(cc1)C(C)C)cc(S(=O)(=O)N1CCCCC1)cc2
InChI:   InChI=1/C21H25N3O2S2/c1-15(2)16-6-8-17(9-7-16)22-21-23-19-14-18(10-11-20(19)27-21)28(25,26)24-12-4-3-5-13-24/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=65.5427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.582 g/mol  logS: -6.46412  SlogP: 5.3379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502427  Sterimol/B1: 2.26969  Sterimol/B2: 3.8884  Sterimol/B3: 4.53598
  Sterimol/B4: 6.27682  Sterimol/L: 20.2718 
 
 Surface and Volume Properties
  Accessible surface: 677.156  Positive charged surface: 428.339  Negative charged surface: 248.817  Volume: 385.75
  Hydrophobic surface: 527.956  Hydrophilic surface: 149.2
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.