MMsINC Database Search


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MMsINC code: MMs01504360

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)NC(C)(C)C

InChI:

InChI=1/C17H26N2O3S/c1-17(2,3)18-16(20)14-8-10-15(11-9-14)23(21,22)19-12-6-4-5-7-13-19/h8-11H,4-7,12-13H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6498 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -3.38212	SlogP: 2.7796	Reactive groups: 0

Topological Properties
Globularity: 0.0521016	Sterimol/B1: 3.43232	Sterimol/B2: 3.50568	Sterimol/B3: 4.50019
Sterimol/B4: 5.05796	Sterimol/L: 17.4573

Surface and Volume Properties
Accessible surface: 578.069	Positive charged surface: 371.552	Negative charged surface: 206.518	Volume: 326.125
Hydrophobic surface: 453.18	Hydrophilic surface: 124.889

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.