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MMsINC code: MMs01437030

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)C(N2CCc3c2cccc3)C)cc1

InChI:

InChI=1/C17H19N3O3S/c1-12(20-11-10-13-4-2-3-5-16(13)20)17(21)19-14-6-8-15(9-7-14)24(18,22)23/h2-9,12H,10-11H2,1H3,(H,19,21)(H2,18,22,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.03 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -4.04641	SlogP: 1.72367	Reactive groups: 0

Topological Properties
Globularity: 0.0416682	Sterimol/B1: 2.15958	Sterimol/B2: 3.19403	Sterimol/B3: 3.43448
Sterimol/B4: 6.76446	Sterimol/L: 18.2519

Surface and Volume Properties
Accessible surface: 573.312	Positive charged surface: 326.464	Negative charged surface: 246.848	Volume: 312.5
Hydrophobic surface: 384.308	Hydrophilic surface: 189.004

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01437031
ENAMINE-ZINC03430171