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MMsINC code: MMs01414986

Type: Ionized
Formula: C₁₉H₂₂N₃O₃S₂-

SMILES:

S(CCOc1ccccc1)c1nc2cc(S(=O)([O-])=[NH])ccc2n1CCCC

InChI:

InChI=1/C19H22N3O3S2/c1-2-3-11-22-18-10-9-16(27(20,23)24)14-17(18)21-19(22)26-13-12-25-15-7-5-4-6-8-15/h4-10,14H,2-3,11-13H2,1H3,(H-,20,23,24)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8859 kcal/mol

Physical Properties
Molecular Weight: 404.535 g/mol	logS: -6.46165	SlogP: 4.2455	Reactive groups: 0

Topological Properties
Globularity: 0.0275189	Sterimol/B1: 2.32523	Sterimol/B2: 2.50352	Sterimol/B3: 4.12356
Sterimol/B4: 12.3302	Sterimol/L: 19.095

Surface and Volume Properties
Accessible surface: 693.482	Positive charged surface: 395.593	Negative charged surface: 297.889	Volume: 371.75
Hydrophobic surface: 515.584	Hydrophilic surface: 177.898

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01414983
ENAMINE-ZINC03393076