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PUBCHEM-ZINC06792329

 MMsINC code: MMs03860733
Type: Neutral
Formula: C23H19N3O2S
SMILES:   s1c2c(CCN(C2)C)c(C#N)c1NC(=O)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C23H19N3O2S/c1-26-12-11-18-19(13-24)23(29-20(18)14-26)25-22(28)17-9-7-16(8-10-17)21(27)15-5-3-2-4-6-15/h2-10H,11-12,14H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.49 g/mol  logS: -5.95186  SlogP: 4.35735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012305  Sterimol/B1: 2.88199  Sterimol/B2: 3.10468  Sterimol/B3: 4.3876
  Sterimol/B4: 5.75029  Sterimol/L: 21.5924 
 
 Surface and Volume Properties
  Accessible surface: 669.24  Positive charged surface: 397.793  Negative charged surface: 271.447  Volume: 377.125
  Hydrophobic surface: 527.252  Hydrophilic surface: 141.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03860734
PUBCHEM-ZINC06792329