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ASINEX-ZINC00134073

 MMsINC code: MMs00080753
Type: Neutral
Formula: C13H13NO5S
SMILES:   s1c2c(CCC2)c(C(OC)=O)c1NC(=O)\C=C\C(O)=O
InChI:   InChI=1/C13H13NO5S/c1-19-13(18)11-7-3-2-4-8(7)20-12(11)14-9(15)5-6-10(16)17/h5-6H,2-4H2,1H3,(H,14,15)(H,16,17)/b6-5+

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Potential Energy
Epot(MMFF94)=63.4925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.315 g/mol  logS: -3.00896  SlogP: 1.60264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237478  Sterimol/B1: 2.02105  Sterimol/B2: 2.51422  Sterimol/B3: 3.6897
  Sterimol/B4: 8.79536  Sterimol/L: 16.2978 
 
 Surface and Volume Properties
  Accessible surface: 523.883  Positive charged surface: 327.874  Negative charged surface: 196.01  Volume: 254.5
  Hydrophobic surface: 346.239  Hydrophilic surface: 177.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00080754
ASINEX-ZINC00134073