MMsINC Database Search


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MMsINC code: MMs02346831

Type: Ionized
Formula: C₉H₈NO₅S-

SMILES:

S(=O)(=O)([O-])C(C#N)c1cc(OC)c(O)cc1

InChI:

InChI=1/C9H9NO5S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16(12,13)14/h2-4,9,11H,1H3,(H,12,13,14)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6211 kcal/mol

Physical Properties
Molecular Weight: 242.231 g/mol	logS: -1.51631	SlogP: 0.606184	Reactive groups: 0

Topological Properties
Globularity: 0.118602	Sterimol/B1: 1.96917	Sterimol/B2: 3.81389	Sterimol/B3: 3.90994
Sterimol/B4: 6.55278	Sterimol/L: 11.3493

Surface and Volume Properties
Accessible surface: 406.681	Positive charged surface: 197.773	Negative charged surface: 208.908	Volume: 192.125
Hydrophobic surface: 191.064	Hydrophilic surface: 215.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 3	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02346830
NCID-ZINC01722334