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ENAMINE-ZINC06882021

 MMsINC code: MMs01710544
Type: Neutral
Formula: C24H23N3OS
SMILES:   s1c2c(nc1-c1ccccc1C(=O)NCc1ccccc1CN(C)C)cccc2
InChI:   InChI=1/C24H23N3OS/c1-27(2)16-18-10-4-3-9-17(18)15-25-23(28)19-11-5-6-12-20(19)24-26-21-13-7-8-14-22(21)29-24/h3-14H,15-16H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=100.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -6.54113  SlogP: 5.4877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146897  Sterimol/B1: 3.16232  Sterimol/B2: 3.56933  Sterimol/B3: 5.70246
  Sterimol/B4: 9.55434  Sterimol/L: 16.3366 
 
 Surface and Volume Properties
  Accessible surface: 678.366  Positive charged surface: 422.4  Negative charged surface: 255.966  Volume: 398.5
  Hydrophobic surface: 636.715  Hydrophilic surface: 41.651
 
 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


MMs01710545
ENAMINE-ZINC06882021