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IFLAB-ZINC04086990

 MMsINC code: MMs02014763
Type: Neutral
Formula: C23H23N3OS
SMILES:   s1c2c(CCN(C2)C(C)C)c(C#N)c1NC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C23H23N3OS/c1-15(2)26-11-10-19-20(13-24)23(28-21(19)14-26)25-22(27)12-17-8-5-7-16-6-3-4-9-18(16)17/h3-9,15H,10-12,14H2,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=110.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -6.47282  SlogP: 4.98702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937367  Sterimol/B1: 2.27891  Sterimol/B2: 3.37005  Sterimol/B3: 6.58937
  Sterimol/B4: 8.75272  Sterimol/L: 16.8404 
 
 Surface and Volume Properties
  Accessible surface: 662.845  Positive charged surface: 399  Negative charged surface: 255.525  Volume: 379.75
  Hydrophobic surface: 526.563  Hydrophilic surface: 136.282
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02014764
IFLAB-ZINC04086990