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PUBCHEM-ZINC05125307

 MMsINC code: MMs03205532
Type: Ionized
Formula: C18H12NO4S2-
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(=O)[O-])\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C18H13NO4S2/c1-2-9-19-16(20)15(25-18(19)24)10-13-7-8-14(23-13)11-3-5-12(6-4-11)17(21)22/h2-8,10H,1,9H2,(H,21,22)/p-1/b15-10+

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Potential Energy
Epot(MMFF94)=38.3496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.429 g/mol  logS: -7.11078  SlogP: 2.6973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523174  Sterimol/B1: 2.48395  Sterimol/B2: 3.55057  Sterimol/B3: 5.5752
  Sterimol/B4: 8.23859  Sterimol/L: 16.831 
 
 Surface and Volume Properties
  Accessible surface: 592.885  Positive charged surface: 250.052  Negative charged surface: 342.833  Volume: 324.25
  Hydrophobic surface: 322.972  Hydrophilic surface: 269.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03205531
PUBCHEM-ZINC05125307