MMsINC Database Search


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MMsINC code: MMs00036888

Type: Neutral
Formula: C₁₈H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CC)C(CC1)CC(=O)NC1CC1)c1ccccc1

InChI:

InChI=1/C18H26N2O3S/c1-2-14-13-20(24(22,23)17-6-4-3-5-7-17)11-10-15(14)12-18(21)19-16-8-9-16/h3-7,14-16H,2,8-13H2,1H3,(H,19,21)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8765 kcal/mol

Physical Properties
Molecular Weight: 350.483 g/mol	logS: -3.25101	SlogP: 2.3921	Reactive groups: 0

Topological Properties
Globularity: 0.16577	Sterimol/B1: 2.3636	Sterimol/B2: 4.39823	Sterimol/B3: 5.74209
Sterimol/B4: 7.06471	Sterimol/L: 15.6315

Surface and Volume Properties
Accessible surface: 570.795	Positive charged surface: 368.856	Negative charged surface: 201.939	Volume: 335.5
Hydrophobic surface: 413.497	Hydrophilic surface: 157.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.