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AURORAFEINCHEMIE-ZINC04193430

 MMsINC code: MMs00468905
Type: Neutral
Formula: C20H27N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)CC(=O)N1C(CCCC1C)C)CS(=O)(=O)C2
InChI:   InChI=1/C20H27N3O3S2/c1-13-4-3-5-14(2)23(13)19(24)10-15-6-8-16(9-7-15)21-20-22-17-11-28(25,26)12-18(17)27-20/h6-9,13-14,17-18H,3-5,10-12H2,1-2H3,(H,21,22)/t13-,14-,17+,18+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.586 g/mol  logS: -4.64861  SlogP: 2.69887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459772  Sterimol/B1: 2.11134  Sterimol/B2: 2.27111  Sterimol/B3: 5.58824
  Sterimol/B4: 6.51682  Sterimol/L: 20.4712 
 
 Surface and Volume Properties
  Accessible surface: 675.85  Positive charged surface: 427.37  Negative charged surface: 248.48  Volume: 381.375
  Hydrophobic surface: 479.432  Hydrophilic surface: 196.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.