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OTAVA-ZINC05373439

 MMsINC code: MMs02593805
Type: Neutral
Formula: C18H13NO3S2
SMILES:   S1\C(=C/c2ccccc2C)\C(=O)N(c2cc(ccc2)C(O)=O)C1=S
InChI:   InChI=1/C18H13NO3S2/c1-11-5-2-3-6-12(11)10-15-16(20)19(18(23)24-15)14-8-4-7-13(9-14)17(21)22/h2-10H,1H3,(H,21,22)/b15-10-

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Potential Energy
Epot(MMFF94)=119.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -6.50513  SlogP: 4.09902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593509  Sterimol/B1: 2.05317  Sterimol/B2: 3.62074  Sterimol/B3: 4.45881
  Sterimol/B4: 7.54855  Sterimol/L: 17.2332 
 
 Surface and Volume Properties
  Accessible surface: 579.001  Positive charged surface: 266.548  Negative charged surface: 312.454  Volume: 313.75
  Hydrophobic surface: 356.056  Hydrophilic surface: 222.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02593806
OTAVA-ZINC05373439