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CHEMDIV-ZINC06783195

 MMsINC code: MMs01022767
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1cccc1C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)Nc1nc(ccc1)C
InChI:   InChI=1/C23H23N3O3S/c1-15-7-5-11-19(24-15)25-22(27)20-16-8-3-4-9-17(16)23(28)26(12-13-29-2)21(20)18-10-6-14-30-18/h3-11,14,20-21H,12-13H2,1-2H3,(H,24,25,27)/t20-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=104.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.5636  SlogP: 4.11282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164683  Sterimol/B1: 4.97069  Sterimol/B2: 5.34589  Sterimol/B3: 5.37326
  Sterimol/B4: 6.1281  Sterimol/L: 17.0814 
 
 Surface and Volume Properties
  Accessible surface: 664.525  Positive charged surface: 437.249  Negative charged surface: 227.276  Volume: 395.5
  Hydrophobic surface: 596.816  Hydrophilic surface: 67.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.