MMsINC Database Search


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MMsINC code: MMs03244583

Type: Ionized
Formula: C₁₀H₉N₂O₂S-

SMILES:

S(=O)([O-])(=[NH])c1c2c(cccc2)c(N)cc1

InChI:

InChI=1/C10H9N2O2S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H-,12,13,14)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9225 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -3.23464	SlogP: 1.3936	Reactive groups: 0

Topological Properties
Globularity: 0.0453916	Sterimol/B1: 2.76298	Sterimol/B2: 3.087	Sterimol/B3: 3.33389
Sterimol/B4: 7.34438	Sterimol/L: 10.4955

Surface and Volume Properties
Accessible surface: 385.392	Positive charged surface: 166.278	Negative charged surface: 208.324	Volume: 190.125
Hydrophobic surface: 229.308	Hydrophilic surface: 156.084

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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:

MMs03244582
PUBCHEM-ZINC05338585