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AURORAFEINCHEMIE-ZINC02629120

 MMsINC code: MMs00455214
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1c(cnc1NC(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)C(C)C)C
InChI:   InChI=1/C20H27N3O2S/c1-12(2)16(18(25)23-19-21-11-13(3)26-19)22-17(24)14-7-9-15(10-8-14)20(4,5)6/h7-12,16H,1-6H3,(H,22,24)(H,21,23,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=96.3565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -6.06253  SlogP: 4.14212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395425  Sterimol/B1: 2.24086  Sterimol/B2: 3.10247  Sterimol/B3: 3.72358
  Sterimol/B4: 8.51255  Sterimol/L: 19.8513 
 
 Surface and Volume Properties
  Accessible surface: 665.564  Positive charged surface: 411.231  Negative charged surface: 254.332  Volume: 369
  Hydrophobic surface: 503.622  Hydrophilic surface: 161.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.