MMsINC Database Search


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MMsINC code: MMs02954348

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

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

InChI:

InChI=1/C17H24N2O3S/c1-6-12-19(13-7-2)23(21,22)15-10-8-14(9-11-15)18-16(20)17(3,4)5/h6-11H,1-2,12-13H2,3-5H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5427 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.10566	SlogP: 3.0339	Reactive groups: 0

Topological Properties
Globularity: 0.0716272	Sterimol/B1: 3.63494	Sterimol/B2: 4.4568	Sterimol/B3: 4.62046
Sterimol/B4: 4.79521	Sterimol/L: 17.8062

Surface and Volume Properties
Accessible surface: 598.576	Positive charged surface: 346.829	Negative charged surface: 251.747	Volume: 333.25
Hydrophobic surface: 366.631	Hydrophilic surface: 231.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.