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CHEMDIV-ZINC04597977

 MMsINC code: MMs00938840
Type: Neutral
Formula: C22H32N2O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc2c(oc(C(=O)NC3CCCC(C)C3C)c2C)cc1
InChI:   InChI=1/C22H32N2O4S/c1-6-24(7-2)29(26,27)17-11-12-20-18(13-17)16(5)21(28-20)22(25)23-19-10-8-9-14(3)15(19)4/h11-15,19H,6-10H2,1-5H3,(H,23,25)/t14-,15+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.574 g/mol  logS: -6.04584  SlogP: 4.32622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690704  Sterimol/B1: 2.69691  Sterimol/B2: 3.98508  Sterimol/B3: 5.79039
  Sterimol/B4: 6.07242  Sterimol/L: 18.8248 
 
 Surface and Volume Properties
  Accessible surface: 693.714  Positive charged surface: 456.165  Negative charged surface: 233.218  Volume: 410.125
  Hydrophobic surface: 537.365  Hydrophilic surface: 156.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.