MMsINC Database Search


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MMsINC code: MMs01452098

Type: Ionized
Formula: C₁₄H₁₅N₂O₅S₂-

SMILES:

S(=O)(=O)(NCc1ccc(S(=O)([O-])=[NH])cc1)c1ccccc1OC

InChI:

InChI=1/C14H15N2O5S2/c1-21-13-4-2-3-5-14(13)23(19,20)16-10-11-6-8-12(9-7-11)22(15,17)18/h2-9,16H,10H2,1H3,(H-,15,17,18)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2746 kcal/mol

Physical Properties
Molecular Weight: 355.415 g/mol	logS: -3.29214	SlogP: 1.4117	Reactive groups: 0

Topological Properties
Globularity: 0.11176	Sterimol/B1: 2.34686	Sterimol/B2: 3.24004	Sterimol/B3: 5.0173
Sterimol/B4: 7.35576	Sterimol/L: 15.7444

Surface and Volume Properties
Accessible surface: 566.29	Positive charged surface: 276.537	Negative charged surface: 289.753	Volume: 295.625
Hydrophobic surface: 378.791	Hydrophilic surface: 187.499

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:

MMs01452097
ENAMINE-ZINC03453277