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MMsINC code: MMs01703693

Type: Ionized
Formula: C₁₇H₂₁N₂O₄S₂-

SMILES:

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

InChI:

InChI=1/C17H21N2O4S2/c1-2-3-14-6-10-17(11-7-14)25(22,23)19-13-12-15-4-8-16(9-5-15)24(18,20)21/h4-11,19H,2-3,12-13H2,1H3,(H-,18,20,21)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4547 kcal/mol

Physical Properties
Molecular Weight: 381.497 g/mol	logS: -4.80759	SlogP: 2.13164	Reactive groups: 0

Topological Properties
Globularity: 0.0662912	Sterimol/B1: 3.18291	Sterimol/B2: 3.68794	Sterimol/B3: 3.74257
Sterimol/B4: 8.83447	Sterimol/L: 18.9627

Surface and Volume Properties
Accessible surface: 648.526	Positive charged surface: 333.093	Negative charged surface: 315.434	Volume: 341.75
Hydrophobic surface: 434.367	Hydrophilic surface: 214.159

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

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Parent related molecule:

MMs01703692
ENAMINE-ZINC06844031