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ASINEX-ZINC00180442

 MMsINC code: MMs00086021
Type: Neutral
Formula: C13H11NO3S2
SMILES:   s1c2c(CCC2)c(C(O)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C13H11NO3S2/c15-11(9-5-2-6-18-9)14-12-10(13(16)17)7-3-1-4-8(7)19-12/h2,5-6H,1,3-4H2,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=68.9265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.367 g/mol  logS: -3.66954  SlogP: 3.24874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202015  Sterimol/B1: 2.74821  Sterimol/B2: 2.98514  Sterimol/B3: 3.43533
  Sterimol/B4: 5.93387  Sterimol/L: 15.4262 
 
 Surface and Volume Properties
  Accessible surface: 494.407  Positive charged surface: 255.112  Negative charged surface: 239.295  Volume: 248.75
  Hydrophobic surface: 371.54  Hydrophilic surface: 122.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00086022
ASINEX-ZINC00180442