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CHEMBRIDGE-ZINC00821699

 MMsINC code: MMs00644620
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S1CC(N(C(=O)C)C1c1ccc(OC)cc1)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C20H22N2O4S/c1-13(23)22-18(19(24)21-15-6-10-17(26-3)11-7-15)12-27-20(22)14-4-8-16(25-2)9-5-14/h4-11,18,20H,12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.55102  SlogP: 3.4005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143651  Sterimol/B1: 2.62374  Sterimol/B2: 5.08556  Sterimol/B3: 6.11161
  Sterimol/B4: 8.17519  Sterimol/L: 14.5248 
 
 Surface and Volume Properties
  Accessible surface: 627.024  Positive charged surface: 427.104  Negative charged surface: 199.92  Volume: 359
  Hydrophobic surface: 518.717  Hydrophilic surface: 108.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.