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PUBCHEM-ZINC00667980

 MMsINC code: MMs02723852
Type: Neutral
Formula: C25H29N3O5S
SMILES:   S(=O)(=O)(NCC(C)C)c1c2c(ccc1)c(NC(=O)C(NOC(=O)Cc1ccccc1)C)cc
c2
InChI:   InChI=1/C25H29N3O5S/c1-17(2)16-26-34(31,32)23-14-8-11-20-21(23)12-7-13-22(20)27-25(30)18(3)28-33-24(29)15-19-9-5-4-6-10-19/h4-14,17-18,26,28H,15-16H2,1-3H3,(H,27,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.589 g/mol  logS: -6.29562  SlogP: 3.39157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553902  Sterimol/B1: 2.13813  Sterimol/B2: 2.52405  Sterimol/B3: 6.76801
  Sterimol/B4: 8.3529  Sterimol/L: 22.4161 
 
 Surface and Volume Properties
  Accessible surface: 802.392  Positive charged surface: 468.432  Negative charged surface: 325.618  Volume: 451.125
  Hydrophobic surface: 601.104  Hydrophilic surface: 201.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.