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PUBCHEM-ZINC00634076

 MMsINC code: MMs02716928
Type: Neutral
Formula: C19H20N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1oc2c(cc(cc2)CC)c1C
InChI:   InChI=1/C19H20N2O4S/c1-3-13-6-9-17-16(10-13)12(2)18(25-17)19(22)21-11-14-4-7-15(8-5-14)26(20,23)24/h4-10H,3,11H2,1-2H3,(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)=26.4702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -6.27338  SlogP: 3.14739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326309  Sterimol/B1: 2.70997  Sterimol/B2: 3.32587  Sterimol/B3: 4.5469
  Sterimol/B4: 6.29413  Sterimol/L: 20.6948 
 
 Surface and Volume Properties
  Accessible surface: 648.668  Positive charged surface: 378.132  Negative charged surface: 264.048  Volume: 338.75
  Hydrophobic surface: 441.292  Hydrophilic surface: 207.376
 
 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


MMs02716929
PUBCHEM-ZINC00634076