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OTAVA-ZINC00630800

 MMsINC code: MMs02555640
Type: Neutral
Formula: C23H30N2O3S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)N1CC(CC(C1)C)C)c1cc(ccc1C)C
InChI:   InChI=1/C23H30N2O3S/c1-16-5-6-19(4)22(12-16)29(27,28)24-13-20-7-9-21(10-8-20)23(26)25-14-17(2)11-18(3)15-25/h5-10,12,17-18,24H,11,13-15H2,1-4H3/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -4.82298  SlogP: 4.16644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643062  Sterimol/B1: 2.55148  Sterimol/B2: 3.67521  Sterimol/B3: 5.97851
  Sterimol/B4: 6.00496  Sterimol/L: 20.4362 
 
 Surface and Volume Properties
  Accessible surface: 711.595  Positive charged surface: 438.603  Negative charged surface: 272.992  Volume: 406.75
  Hydrophobic surface: 559.498  Hydrophilic surface: 152.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.