MMsINC Database Search


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MMsINC code: MMs01245055

Type: Ionized
Formula: C₇H₇N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(=O)N

InChI:

InChI=1/C7H8N2O3S/c8-7(10)5-1-3-6(4-2-5)13(9,11)12/h1-4H,(H4,8,9,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0662 kcal/mol

Physical Properties
Molecular Weight: 199.21 g/mol	logS: -1.888	SlogP: -0.2429	Reactive groups: 0

Topological Properties
Globularity: 0.0564093	Sterimol/B1: 2.45519	Sterimol/B2: 2.94282	Sterimol/B3: 3.33364
Sterimol/B4: 4.93439	Sterimol/L: 11.616

Surface and Volume Properties
Accessible surface: 357.967	Positive charged surface: 159.122	Negative charged surface: 198.845	Volume: 159.125
Hydrophobic surface: 145.282	Hydrophilic surface: 212.685

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

search links for this molecule:

Parent related molecule:

MMs01245054
ENAMINE-ZINC01848430