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MMsINC code: MMs02279243

Type: Ionized
Formula: C₁₇H₁₈NO₄S₂-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])CSCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO4S2/c1-13-7-9-15(10-8-13)24(21,22)18-16(17(19)20)12-23-11-14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3,(H,19,20)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7386 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -4.71285	SlogP: 1.59162	Reactive groups: 0

Topological Properties
Globularity: 0.169298	Sterimol/B1: 2.546	Sterimol/B2: 3.25777	Sterimol/B3: 4.28012
Sterimol/B4: 9.0836	Sterimol/L: 14.0169

Surface and Volume Properties
Accessible surface: 579.987	Positive charged surface: 312.897	Negative charged surface: 267.089	Volume: 329.25
Hydrophobic surface: 416.813	Hydrophilic surface: 163.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02279242
NCID-ZINC01635519