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NCID-ZINC01588899

 MMsINC code: MMs02244311
Type: Ionized
Formula: C10H8N3O4S-
SMILES:   S(=O)(=O)([O-])c1ccc(cc1)C=1N=C(NC(=O)C=1)N
InChI:   InChI=1/C10H9N3O4S/c11-10-12-8(5-9(14)13-10)6-1-3-7(4-2-6)18(15,16)17/h1-5H,(H,15,16,17)(H3,11,12,13,14)/p-1

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Potential Energy
Epot(MMFF94)=-6.44065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -2.8021  SlogP: -0.6239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467137  Sterimol/B1: 2.16405  Sterimol/B2: 2.9784  Sterimol/B3: 3.85815
  Sterimol/B4: 5.27103  Sterimol/L: 13.3616 
 
 Surface and Volume Properties
  Accessible surface: 443.261  Positive charged surface: 205.952  Negative charged surface: 237.309  Volume: 208.875
  Hydrophobic surface: 161.122  Hydrophilic surface: 282.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs02244310
NCID-ZINC01588899