MMsINC Database Search


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MMsINC code: MMs02719639

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NC(C)C)c1cc(C(=O)NC2CCCCC2)c(OC)cc1

InChI:

InChI=1/C17H26N2O4S/c1-12(2)19-24(21,22)14-9-10-16(23-3)15(11-14)17(20)18-13-7-5-4-6-8-13/h9-13,19H,4-8H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7563 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -3.54493	SlogP: 2.4444	Reactive groups: 0

Topological Properties
Globularity: 0.0997628	Sterimol/B1: 2.03684	Sterimol/B2: 4.043	Sterimol/B3: 4.20765
Sterimol/B4: 10.8589	Sterimol/L: 14.5126

Surface and Volume Properties
Accessible surface: 620.772	Positive charged surface: 438.206	Negative charged surface: 182.567	Volume: 337.75
Hydrophobic surface: 469.788	Hydrophilic surface: 150.984

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.