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IFLAB-ZINC03912431

 MMsINC code: MMs02006991
Type: Tautomer
Formula: C21H21N3OS
SMILES:   S1Cc2c(nn(-c3ccccc3C)c2NC(=O)CCc2ccccc2)C1
InChI:   InChI=1/C21H21N3OS/c1-15-7-5-6-10-19(15)24-21(17-13-26-14-18(17)23-24)22-20(25)12-11-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=124.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -5.16466  SlogP: 5.03159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628256  Sterimol/B1: 2.56408  Sterimol/B2: 4.70371  Sterimol/B3: 5.6737
  Sterimol/B4: 7.72761  Sterimol/L: 16.7099 
 
 Surface and Volume Properties
  Accessible surface: 634.513  Positive charged surface: 375.709  Negative charged surface: 258.805  Volume: 353.125
  Hydrophobic surface: 533.869  Hydrophilic surface: 100.644
 
 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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Parent related molecule:


MMs02006990
IFLAB-ZINC03912431