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AURORAFEINCHEMIE-ZINC06667212

 MMsINC code: MMs00479707
Type: Neutral
Formula: C20H26N5O2S+
SMILES:   S(C)C=1N2C(=[N+](C(C)C)C(O)=C(Cc3ccccc3)C2=O)N=C(N=1)NC(C)C
InChI:   InChI=1/C20H25N5O2S/c1-12(2)21-18-22-19-24(13(3)4)16(26)15(11-14-9-7-6-8-10-14)17(27)25(19)20(23-18)28-5/h6-10,12-13H,11H2,1-5H3,(H,26,27)/p+1

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Potential Energy
Epot(MMFF94)=-57.5913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.527 g/mol  logS: -5.59934  SlogP: 2.70437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104264  Sterimol/B1: 2.47147  Sterimol/B2: 5.45915  Sterimol/B3: 6.17786
  Sterimol/B4: 6.58126  Sterimol/L: 16.0643 
 
 Surface and Volume Properties
  Accessible surface: 660.318  Positive charged surface: 432.975  Negative charged surface: 227.343  Volume: 382.25
  Hydrophobic surface: 471.406  Hydrophilic surface: 188.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.