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OTAVA-ZINC00939931

 MMsINC code: MMs02556682
Type: Neutral
Formula: C23H23NO3S
SMILES:   S(C(CC(=O)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccccc1N
InChI:   InChI=1/C23H23NO3S/c1-26-18-11-7-16(8-12-18)21(25)15-23(17-9-13-19(27-2)14-10-17)28-22-6-4-3-5-20(22)24/h3-14,23H,15,24H2,1-2H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=129.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -5.97699  SlogP: 5.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901478  Sterimol/B1: 2.30742  Sterimol/B2: 3.5722  Sterimol/B3: 4.87903
  Sterimol/B4: 10.4632  Sterimol/L: 17.6705 
 
 Surface and Volume Properties
  Accessible surface: 679.343  Positive charged surface: 452.717  Negative charged surface: 226.626  Volume: 381.75
  Hydrophobic surface: 568.713  Hydrophilic surface: 110.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.