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PUBCHEM-ZINC04224574

 MMsINC code: MMs03103496
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccc(cc3)C)c2NC(=O)CCCc2ccccc2)C1
InChI:   InChI=1/C22H23N3O2S/c1-16-10-12-18(13-11-16)25-22(19-14-28(27)15-20(19)24-25)23-21(26)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-13H,5,8-9,14-15H2,1H3,(H,23,26)/t28-/m0/s1

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Potential Energy
Epot(MMFF94)=126.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -5.2621  SlogP: 4.43719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507381  Sterimol/B1: 2.31355  Sterimol/B2: 3.53249  Sterimol/B3: 3.89476
  Sterimol/B4: 11.3256  Sterimol/L: 18.7407 
 
 Surface and Volume Properties
  Accessible surface: 691.508  Positive charged surface: 425.734  Negative charged surface: 265.775  Volume: 374.875
  Hydrophobic surface: 604.368  Hydrophilic surface: 87.14
 
 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: no related molecules available.