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ENAMINE-ZINC03531396

 MMsINC code: MMs01493934
Type: Neutral
Formula: C22H23N3O5S
SMILES:   S1(=O)(=O)CC(NC(=O)CN2C(=O)C(NC2=O)(Cc2ccccc2)c2ccccc2)CC1
InChI:   InChI=1/C22H23N3O5S/c26-19(23-18-11-12-31(29,30)15-18)14-25-20(27)22(24-21(25)28,17-9-5-2-6-10-17)13-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,23,26)(H,24,28)/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.508 g/mol  logS: -4.26611  SlogP: 1.29117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100787  Sterimol/B1: 2.54999  Sterimol/B2: 3.88239  Sterimol/B3: 3.89393
  Sterimol/B4: 11.5397  Sterimol/L: 15.6363 
 
 Surface and Volume Properties
  Accessible surface: 681.411  Positive charged surface: 373.456  Negative charged surface: 307.955  Volume: 392.875
  Hydrophobic surface: 507.372  Hydrophilic surface: 174.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.