MMsINC Database Search


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MMsINC code: MMs00888433

Type: Ionized
Formula: C₁₄H₁₅N₂O₄S₂-

SMILES:

S(=O)(=O)(NCCc1ccc(S(=O)([O-])=[NH])cc1)c1ccccc1

InChI:

InChI=1/C14H15N2O4S2/c15-21(17,18)13-8-6-12(7-9-13)10-11-16-22(19,20)14-4-2-1-3-5-14/h1-9,16H,10-11H2,(H-,15,17,18)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8963 kcal/mol

Physical Properties
Molecular Weight: 339.416 g/mol	logS: -3.30323	SlogP: 1.17917	Reactive groups: 0

Topological Properties
Globularity: 0.102048	Sterimol/B1: 2.52354	Sterimol/B2: 3.63009	Sterimol/B3: 3.81142
Sterimol/B4: 6.97828	Sterimol/L: 15.8323

Surface and Volume Properties
Accessible surface: 560.77	Positive charged surface: 248.353	Negative charged surface: 312.418	Volume: 288.625
Hydrophobic surface: 367.751	Hydrophilic surface: 193.019

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

MMs00888432
CHEMDIV-ZINC02864099