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IFLAB-ZINC04356932

 MMsINC code: MMs02046653
Type: Neutral
Formula: C18H15NO4S2
SMILES:   S1\C(=C\c2oc(cc2)C)\C(=O)N(C(Cc2ccccc2)C(O)=O)C1=S
InChI:   InChI=1/C18H15NO4S2/c1-11-7-8-13(23-11)10-15-16(20)19(18(24)25-15)14(17(21)22)9-12-5-3-2-4-6-12/h2-8,10,14H,9H2,1H3,(H,21,22)/b15-10+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -6.12812  SlogP: 3.48509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31735  Sterimol/B1: 1.969  Sterimol/B2: 5.18373  Sterimol/B3: 6.31162
  Sterimol/B4: 7.59511  Sterimol/L: 12.9161 
 
 Surface and Volume Properties
  Accessible surface: 581.368  Positive charged surface: 284.746  Negative charged surface: 296.621  Volume: 325.625
  Hydrophobic surface: 400.489  Hydrophilic surface: 180.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02046654
IFLAB-ZINC04356932