MMsINC Database Search


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MMsINC code: MMs00445072

Type: Ionized
Formula: C₁₅H₁₅N₂O₅S₂-

SMILES:

s1cc(S(=O)(=O)NC(C(=O)[O-])c2ccccc2)cc1C(=O)NCC

InChI:

InChI=1/C15H16N2O5S2/c1-2-16-14(18)12-8-11(9-23-12)24(21,22)17-13(15(19)20)10-6-4-3-5-7-10/h3-9,13,17H,2H2,1H3,(H,16,18)(H,19,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8696 kcal/mol

Physical Properties
Molecular Weight: 367.426 g/mol	logS: -3.52706	SlogP: 0.3628	Reactive groups: 0

Topological Properties
Globularity: 0.0615001	Sterimol/B1: 2.85468	Sterimol/B2: 3.40954	Sterimol/B3: 4.4051
Sterimol/B4: 6.94846	Sterimol/L: 18.1951

Surface and Volume Properties
Accessible surface: 577.965	Positive charged surface: 271.534	Negative charged surface: 306.431	Volume: 310.375
Hydrophobic surface: 378.493	Hydrophilic surface: 199.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00445071
ASINEX-ZINC06681604