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MMsINC code: MMs01582822

Type: Ionized
Formula: C₁₇H₁₈N₃O₃S₂-

SMILES:

S(CCOc1ccccc1)c1nc2cc(S(=O)([O-])=[NH])ccc2n1CC

InChI:

InChI=1/C17H18N3O3S2/c1-2-20-16-9-8-14(25(18,21)22)12-15(16)19-17(20)24-11-10-23-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H-,18,21,22)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6051 kcal/mol

Physical Properties
Molecular Weight: 376.481 g/mol	logS: -5.74466	SlogP: 3.4653	Reactive groups: 0

Topological Properties
Globularity: 0.0178636	Sterimol/B1: 2.2688	Sterimol/B2: 2.55418	Sterimol/B3: 3.90607
Sterimol/B4: 9.43806	Sterimol/L: 19.4411

Surface and Volume Properties
Accessible surface: 642.373	Positive charged surface: 345.491	Negative charged surface: 296.883	Volume: 334.625
Hydrophobic surface: 461.574	Hydrophilic surface: 180.799

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01582819
ENAMINE-ZINC05071552