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CHEMDIV-ZINC02959028

 MMsINC code: MMs00898414
Type: Neutral
Formula: C24H27N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)N1CCC(CC1)Cc1ccccc1)CS(=O)(=O)C2
InChI:   InChI=1/C24H27N3O3S2/c28-23(27-12-10-18(11-13-27)14-17-4-2-1-3-5-17)19-6-8-20(9-7-19)25-24-26-21-15-32(29,30)16-22(21)31-24/h1-9,18,21-22H,10-16H2,(H,25,26)/t21-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=122.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.63 g/mol  logS: -5.9501  SlogP: 3.46177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253625  Sterimol/B1: 3.40326  Sterimol/B2: 3.69252  Sterimol/B3: 3.87427
  Sterimol/B4: 4.37703  Sterimol/L: 23.8673 
 
 Surface and Volume Properties
  Accessible surface: 740.49  Positive charged surface: 442.895  Negative charged surface: 297.594  Volume: 427.625
  Hydrophobic surface: 561.629  Hydrophilic surface: 178.861
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.