MMsINC Database Search


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MMsINC code: MMs01066365

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1ccc(cc1)-c1onc(c1)C

InChI:

InChI=1/C17H22N2O3S/c1-13-12-17(22-18-13)14-8-10-16(11-9-14)23(20,21)19-15-6-4-2-3-5-7-15/h8-12,15,19H,2-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7851 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -4.56414	SlogP: 3.65112	Reactive groups: 0

Topological Properties
Globularity: 0.0699047	Sterimol/B1: 3.17577	Sterimol/B2: 3.40579	Sterimol/B3: 3.7058
Sterimol/B4: 7.76966	Sterimol/L: 16.4356

Surface and Volume Properties
Accessible surface: 564.079	Positive charged surface: 332.921	Negative charged surface: 231.158	Volume: 314
Hydrophobic surface: 456.064	Hydrophilic surface: 108.015

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.