MMsINC Database Search


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MMsINC code: MMs01616697

Type: Neutral
Formula: C₁₈H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NC(CC)(C)C)c(cc1)C

InChI:

InChI=1/C18H28N2O3S/c1-5-18(3,4)19-17(21)16-13-15(10-9-14(16)2)24(22,23)20-11-7-6-8-12-20/h9-10,13H,5-8,11-12H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5107 kcal/mol

Physical Properties
Molecular Weight: 352.499 g/mol	logS: -3.85604	SlogP: 3.08802	Reactive groups: 0

Topological Properties
Globularity: 0.0702602	Sterimol/B1: 2.55217	Sterimol/B2: 3.69744	Sterimol/B3: 4.07528
Sterimol/B4: 9.01008	Sterimol/L: 15.4412

Surface and Volume Properties
Accessible surface: 607.429	Positive charged surface: 404.878	Negative charged surface: 202.551	Volume: 343.125
Hydrophobic surface: 488.128	Hydrophilic surface: 119.301

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.