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IFLAB-ZINC04086963

 MMsINC code: MMs02014739
Type: Neutral
Formula: C22H21N3OS
SMILES:   s1c2c(CCN(C2)C(C)C)c(C#N)c1NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C22H21N3OS/c1-14(2)25-11-10-17-19(12-23)22(27-20(17)13-25)24-21(26)18-9-5-7-15-6-3-4-8-16(15)18/h3-9,14H,10-11,13H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -6.41135  SlogP: 5.05815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202735  Sterimol/B1: 2.51874  Sterimol/B2: 3.44889  Sterimol/B3: 4.5124
  Sterimol/B4: 8.32987  Sterimol/L: 18.1026 
 
 Surface and Volume Properties
  Accessible surface: 633.005  Positive charged surface: 365.663  Negative charged surface: 257.024  Volume: 361.75
  Hydrophobic surface: 497.741  Hydrophilic surface: 135.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02014740
IFLAB-ZINC04086963