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MMsINC code: MMs01392853

Type: Ionized
Formula: C₁₇H₂₀N₃O₆S₂-

SMILES:

S(=O)(=O)(NCC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H21N3O6S2/c1-26-14-4-8-16(9-5-14)28(24,25)20-12-17(21)19-11-10-13-2-6-15(7-3-13)27(18,22)23/h2-9,20H,10-12H2,1H3,(H3,18,19,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8295 kcal/mol

Physical Properties
Molecular Weight: 426.494 g/mol	logS: -3.52618	SlogP: 0.30397	Reactive groups: 0

Topological Properties
Globularity: 0.0719582	Sterimol/B1: 2.54696	Sterimol/B2: 3.37734	Sterimol/B3: 4.37754
Sterimol/B4: 8.95951	Sterimol/L: 18.2005

Surface and Volume Properties
Accessible surface: 683.453	Positive charged surface: 372.626	Negative charged surface: 310.826	Volume: 361.625
Hydrophobic surface: 439.139	Hydrophilic surface: 244.314

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs01392852
ENAMINE-ZINC03356249