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ASINEX-ZINC04641454

 MMsINC code: MMs00357377
Type: Neutral
Formula: C15H9NO4S
SMILES:   Sc1ccc(N2C(=O)c3c(ccc(c3)C(O)=O)C2=O)cc1
InChI:   InChI=1/C15H9NO4S/c17-13-11-6-1-8(15(19)20)7-12(11)14(18)16(13)9-2-4-10(21)5-3-9/h1-7,21H,(H,19,20)

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Potential Energy
Epot(MMFF94)=70.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.306 g/mol  logS: -4.74597  SlogP: 2.4741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00321057  Sterimol/B1: 2.26902  Sterimol/B2: 2.52703  Sterimol/B3: 3.15496
  Sterimol/B4: 5.01338  Sterimol/L: 17.3288 
 
 Surface and Volume Properties
  Accessible surface: 491.083  Positive charged surface: 235.842  Negative charged surface: 255.24  Volume: 253.125
  Hydrophobic surface: 271.637  Hydrophilic surface: 219.446
 
 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


MMs00357378
ASINEX-ZINC04641454