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CHEMDIV-ZINC01453035

 MMsINC code: MMs00866041
Type: Neutral
Formula: C21H22N2OS
SMILES:   s1c(cnc1NC(=O)c1ccc(cc1)C(C)(C)C)Cc1ccccc1
InChI:   InChI=1/C21H22N2OS/c1-21(2,3)17-11-9-16(10-12-17)19(24)23-20-22-14-18(25-20)13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=88.6833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.486 g/mol  logS: -6.80167  SlogP: 5.28367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466222  Sterimol/B1: 3.35684  Sterimol/B2: 3.42939  Sterimol/B3: 4.47789
  Sterimol/B4: 5.34545  Sterimol/L: 19.2159 
 
 Surface and Volume Properties
  Accessible surface: 631.661  Positive charged surface: 378.853  Negative charged surface: 252.808  Volume: 349.375
  Hydrophobic surface: 519.016  Hydrophilic surface: 112.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.