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MMsINC code: MMs01695403

Type: Ionized
Formula: C₁₉H₁₈N₃O₃S₂-

SMILES:

s1cc(nc1-c1ccccc1)CC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C19H19N3O3S2/c20-27(24,25)17-8-6-14(7-9-17)10-11-21-18(23)12-16-13-26-19(22-16)15-4-2-1-3-5-15/h1-9,13H,10-12H2,(H3,20,21,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8348 kcal/mol

Physical Properties
Molecular Weight: 400.503 g/mol	logS: -5.38106	SlogP: 2.68304	Reactive groups: 0

Topological Properties
Globularity: 0.0361898	Sterimol/B1: 2.53307	Sterimol/B2: 3.18207	Sterimol/B3: 3.84994
Sterimol/B4: 9.37155	Sterimol/L: 18.6883

Surface and Volume Properties
Accessible surface: 664.555	Positive charged surface: 326.926	Negative charged surface: 337.629	Volume: 357.875
Hydrophobic surface: 512.578	Hydrophilic surface: 151.977

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:

MMs01695402
ENAMINE-ZINC06760689