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AURORAFEINCHEMIE-ZINC05345898

 MMsINC code: MMs00474161
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S(CCC1NC2(C3C1C(=O)N(CCCC)C3=O)c1c(NC2=O)cccc1)C
InChI:   InChI=1/C20H25N3O3S/c1-3-4-10-23-17(24)15-14(9-11-27-2)22-20(16(15)18(23)25)12-7-5-6-8-13(12)21-19(20)26/h5-8,14-16,22H,3-4,9-11H2,1-2H3,(H,21,26)/t14-,15-,16+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=90.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -3.97869  SlogP: 2.2717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879921  Sterimol/B1: 2.21151  Sterimol/B2: 2.48476  Sterimol/B3: 5.0711
  Sterimol/B4: 9.98002  Sterimol/L: 16.7052 
 
 Surface and Volume Properties
  Accessible surface: 623.888  Positive charged surface: 394.873  Negative charged surface: 229.015  Volume: 362.375
  Hydrophobic surface: 437.003  Hydrophilic surface: 186.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.