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ENAMINE-ZINC02654620

 MMsINC code: MMs01277899
Type: Neutral
Formula: C13H10N4O5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1cc2n(O)nnc2cc1
InChI:   InChI=1/C13H10N4O5S/c18-13(19)8-1-3-9(4-2-8)15-23(21,22)10-5-6-11-12(7-10)17(20)16-14-11/h1-7,15,20H,(H,18,19)

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Potential Energy
Epot(MMFF94)=46.9194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.312 g/mol  logS: -2.40236  SlogP: 1.1676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190833  Sterimol/B1: 2.38793  Sterimol/B2: 4.35067  Sterimol/B3: 5.33737
  Sterimol/B4: 5.45747  Sterimol/L: 14.2531 
 
 Surface and Volume Properties
  Accessible surface: 508.913  Positive charged surface: 230.344  Negative charged surface: 278.569  Volume: 262.5
  Hydrophobic surface: 205.012  Hydrophilic surface: 303.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs01277900
ENAMINE-ZINC02654620