MMsINC Database Search


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MMsINC code: MMs02648899

Type: Ionized
Formula: C₁₀H₈NO₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc(O)c2c(c1)cccc2

InChI:

InChI=1/C10H8NO3S/c11-15(13,14)8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6H,(H2-,11,12,13,14)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1194 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -3.15181	SlogP: 1.517	Reactive groups: 0

Topological Properties
Globularity: 0.0431072	Sterimol/B1: 2.96031	Sterimol/B2: 2.97872	Sterimol/B3: 3.23789
Sterimol/B4: 5.94782	Sterimol/L: 11.8034

Surface and Volume Properties
Accessible surface: 389.658	Positive charged surface: 164.738	Negative charged surface: 213.259	Volume: 186.25
Hydrophobic surface: 243.044	Hydrophilic surface: 146.614

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02648898
PUBCHEM-ZINC00274694