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IFLAB-ZINC04291568

 MMsINC code: MMs02036420
Type: Neutral
Formula: C13H10N2O5S3
SMILES:   S1\C(=C\2/c3c(NC/2=O)cccc3)\C(=O)N(CCS(O)(=O)=O)C1=S
InChI:   InChI=1/C13H10N2O5S3/c16-11-9(7-3-1-2-4-8(7)14-11)10-12(17)15(13(21)22-10)5-6-23(18,19)20/h1-4H,5-6H2,(H,14,16)(H,18,19,20)/b10-9-

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Potential Energy
Epot(MMFF94)=44.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.43 g/mol  logS: -4.61902  SlogP: 0.5322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290941  Sterimol/B1: 2.48257  Sterimol/B2: 2.79899  Sterimol/B3: 3.30444
  Sterimol/B4: 8.21719  Sterimol/L: 15.1658 
 
 Surface and Volume Properties
  Accessible surface: 526.429  Positive charged surface: 223.753  Negative charged surface: 302.676  Volume: 281.375
  Hydrophobic surface: 211.949  Hydrophilic surface: 314.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02036421
IFLAB-ZINC04291568