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MMsINC code: MMs03016948

Type: Ionized
Formula: C₉H₁₁N₂O₄S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])N

InChI:

InChI=1/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-34.1497 kcal/mol

Physical Properties
Molecular Weight: 243.263 g/mol	logS: -1.57058	SlogP: -1.85933	Reactive groups: 0

Topological Properties
Globularity: 0.148456	Sterimol/B1: 3.51108	Sterimol/B2: 3.71795	Sterimol/B3: 4.09937
Sterimol/B4: 5.11484	Sterimol/L: 11.9004

Surface and Volume Properties
Accessible surface: 415.231	Positive charged surface: 191.473	Negative charged surface: 223.758	Volume: 202.375
Hydrophobic surface: 212.448	Hydrophilic surface: 202.783

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs03016947
PUBCHEM-ZINC03581087