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CHEMDIV-ZINC06809866

 MMsINC code: MMs01037518
Type: Neutral
Formula: C19H20N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)Cc2c3cc(ccc3oc2)C(C)C)cc1
InChI:   InChI=1/C19H20N2O4S/c1-12(2)13-3-8-18-17(9-13)14(11-25-18)10-19(22)21-15-4-6-16(7-5-15)26(20,23)24/h3-9,11-12H,10H2,1-2H3,(H,21,22)(H2,20,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -6.59264  SlogP: 3.38477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857311  Sterimol/B1: 3.13885  Sterimol/B2: 3.51663  Sterimol/B3: 5.11723
  Sterimol/B4: 7.73779  Sterimol/L: 17.6984 
 
 Surface and Volume Properties
  Accessible surface: 633.482  Positive charged surface: 366.146  Negative charged surface: 263.754  Volume: 338.625
  Hydrophobic surface: 415.219  Hydrophilic surface: 218.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01037519
CHEMDIV-ZINC06809866