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AURORAFEINCHEMIE-ZINC03395167

 MMsINC code: MMs00456178
Type: Neutral
Formula: C23H27N3O3S
SMILES:   s1c2c(nc1NC(=O)C(NC(=O)c1ccccc1OCC)C(C)C)c(cc(c2)C)C
InChI:   InChI=1/C23H27N3O3S/c1-6-29-17-10-8-7-9-16(17)21(27)24-19(13(2)3)22(28)26-23-25-20-15(5)11-14(4)12-18(20)30-23/h7-13,19H,6H2,1-5H3,(H,24,27)(H,25,26,28)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=104.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -6.55702  SlogP: 4.70494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597059  Sterimol/B1: 2.27708  Sterimol/B2: 2.39145  Sterimol/B3: 6.91117
  Sterimol/B4: 8.10813  Sterimol/L: 20.6349 
 
 Surface and Volume Properties
  Accessible surface: 732.291  Positive charged surface: 465.33  Negative charged surface: 266.961  Volume: 410
  Hydrophobic surface: 593.525  Hydrophilic surface: 138.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.