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MMsINC code: MMs02167155

Type: Ionized
Formula: C₁₇H₂₀N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)Nc2ccc(cc2)C(C)(C)C)ccc1

InChI:

InChI=1/C17H21N3O3S/c1-17(2,3)12-7-9-13(10-8-12)19-16(21)20-14-5-4-6-15(11-14)24(18,22)23/h4-11H,1-3H3,(H4,18,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4248 kcal/mol

Physical Properties
Molecular Weight: 346.431 g/mol	logS: -5.52263	SlogP: 3.5997	Reactive groups: 0

Topological Properties
Globularity: 0.0233792	Sterimol/B1: 2.37626	Sterimol/B2: 3.44129	Sterimol/B3: 4.93069
Sterimol/B4: 5.3309	Sterimol/L: 19.1622

Surface and Volume Properties
Accessible surface: 605.454	Positive charged surface: 323.133	Negative charged surface: 282.321	Volume: 324.625
Hydrophobic surface: 395.176	Hydrophilic surface: 210.278

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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:

MMs02167154
MAYBRIDGE-ZINC04325109