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IFLAB-ZINC02699267

 MMsINC code: MMs01995672
Type: Neutral
Formula: C21H21N3O5S2
SMILES:   S(=O)(=O)(C1=CN=C(SCC(=O)Nc2ccc(OCC)cc2)NC1=O)c1ccc(cc1)C
InChI:   InChI=1/C21H21N3O5S2/c1-3-29-16-8-6-15(7-9-16)23-19(25)13-30-21-22-12-18(20(26)24-21)31(27,28)17-10-4-14(2)5-11-17/h4-12H,3,13H2,1-2H3,(H,23,25)(H,22,24,26)

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Potential Energy
Epot(MMFF94)=64.9664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.547 g/mol  logS: -6.56296  SlogP: 2.86652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309687  Sterimol/B1: 3.9139  Sterimol/B2: 4.07477  Sterimol/B3: 4.13716
  Sterimol/B4: 5.83735  Sterimol/L: 24.7813 
 
 Surface and Volume Properties
  Accessible surface: 746.526  Positive charged surface: 440.318  Negative charged surface: 306.208  Volume: 402.375
  Hydrophobic surface: 511.767  Hydrophilic surface: 234.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.