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ENAMINE-ZINC03191005

 MMsINC code: MMs01301175
Type: Neutral
Formula: C24H21N3S
SMILES:   s1c2c(nc1C(C#N)=C1C=C(N(c3cc(ccc3C)C)C(=C1)C)C)cccc2
InChI:   InChI=1/C24H21N3S/c1-15-9-10-16(2)22(11-15)27-17(3)12-19(13-18(27)4)20(14-25)24-26-21-7-5-6-8-23(21)28-24/h5-13H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.519 g/mol  logS: -6.44018  SlogP: 6.51812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902606  Sterimol/B1: 2.28942  Sterimol/B2: 3.48752  Sterimol/B3: 7.02493
  Sterimol/B4: 8.10885  Sterimol/L: 17.5049 
 
 Surface and Volume Properties
  Accessible surface: 644.939  Positive charged surface: 343.524  Negative charged surface: 296.73  Volume: 382
  Hydrophobic surface: 564.139  Hydrophilic surface: 80.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.