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NCID-ZINC01633757

 MMsINC code: MMs02277912
Type: Neutral
Formula: C25H22N2O4S
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N(NC(=O)Cc2ccccc2)C1c1ccc(OC)cc1
InChI:   InChI=1/C25H22N2O4S/c1-31-21-13-9-19(10-14-21)25-27(26-23(29)16-17-5-3-2-4-6-17)24(30)22(32-25)15-18-7-11-20(28)12-8-18/h2-15,25,28H,16H2,1H3,(H,26,29)/b22-15-/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.527 g/mol  logS: -6.58803  SlogP: 4.38527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846204  Sterimol/B1: 2.39474  Sterimol/B2: 2.55492  Sterimol/B3: 5.51478
  Sterimol/B4: 12.9779  Sterimol/L: 18.8583 
 
 Surface and Volume Properties
  Accessible surface: 758.096  Positive charged surface: 445.994  Negative charged surface: 312.102  Volume: 415.375
  Hydrophobic surface: 616.579  Hydrophilic surface: 141.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.