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PUBCHEM-ZINC06563939

 MMsINC code: MMs03797998
Type: Neutral
Formula: C17H16N2O4S3
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(S(=O)(=O)N)cc2)\C(=O)N(C(C)C)C1=S
InChI:   InChI=1/C17H16N2O4S3/c1-10(2)19-16(20)15(25-17(19)24)9-12-5-8-14(23-12)11-3-6-13(7-4-11)26(18,21)22/h3-10H,1-2H3,(H2,18,21,22)/b15-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.523 g/mol  logS: -7.26573  SlogP: 3.2036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294117  Sterimol/B1: 2.40479  Sterimol/B2: 3.73244  Sterimol/B3: 4.8301
  Sterimol/B4: 7.54635  Sterimol/L: 17.9775 
 
 Surface and Volume Properties
  Accessible surface: 618.31  Positive charged surface: 287.966  Negative charged surface: 330.344  Volume: 340.25
  Hydrophobic surface: 333.246  Hydrophilic surface: 285.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03797999
PUBCHEM-ZINC06563939