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ASINEX-ZINC01207822

 MMsINC code: MMs00231109
Type: Neutral
Formula: C18H15NO3S2
SMILES:   S1\C(=C/c2c3c(ccc2)cccc3)\C(=O)N(CCCC(O)=O)C1=S
InChI:   InChI=1/C18H15NO3S2/c20-16(21)9-4-10-19-17(22)15(24-18(19)23)11-13-7-3-6-12-5-1-2-8-14(12)13/h1-3,5-8,11H,4,9-10H2,(H,20,21)/b15-11-

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Potential Energy
Epot(MMFF94)=78.3837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -6.19536  SlogP: 3.9058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039709  Sterimol/B1: 3.34637  Sterimol/B2: 3.80518  Sterimol/B3: 4.31299
  Sterimol/B4: 6.57915  Sterimol/L: 18.3531 
 
 Surface and Volume Properties
  Accessible surface: 583.109  Positive charged surface: 279.523  Negative charged surface: 293.279  Volume: 315.875
  Hydrophobic surface: 353.988  Hydrophilic surface: 229.121
 
 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


MMs00231110
ASINEX-ZINC01207822