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PUBCHEM-ZINC04281268

 MMsINC code: MMs03110562
Type: Ionized
Formula: C23H24N3OS+
SMILES:   s1c2c(CC([NH2+]C2(C)C)(C)C)c(C#N)c1NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H23N3OS/c1-22(2)12-17-18(13-24)21(28-19(17)23(3,4)26-22)25-20(27)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,26H,12H2,1-4H3,(H,25,27)/p+1

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Potential Energy
Epot(MMFF94)=92.4779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.531 g/mol  logS: -6.91043  SlogP: 4.46995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864399  Sterimol/B1: 3.56701  Sterimol/B2: 4.27833  Sterimol/B3: 5.28576
  Sterimol/B4: 5.99961  Sterimol/L: 17.909 
 
 Surface and Volume Properties
  Accessible surface: 652.422  Positive charged surface: 380.735  Negative charged surface: 261.506  Volume: 387.375
  Hydrophobic surface: 483.97  Hydrophilic surface: 168.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03110561
PUBCHEM-ZINC04281268