MMsINC Database Search


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MMsINC code: MMs00846134

Type: Neutral
Formula: C₁₈H₂₇NO₂S

SMILES:

S(=O)(=O)(NCCC=1CCCCC=1)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C18H27NO2S/c1-15(2)14-17-8-10-18(11-9-17)22(20,21)19-13-12-16-6-4-3-5-7-16/h6,8-11,15,19H,3-5,7,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3876 kcal/mol

Physical Properties
Molecular Weight: 321.485 g/mol	logS: -5.20979	SlogP: 4.05387	Reactive groups: 0

Topological Properties
Globularity: 0.0551831	Sterimol/B1: 2.42992	Sterimol/B2: 3.6265	Sterimol/B3: 3.87771
Sterimol/B4: 8.13466	Sterimol/L: 17.1801

Surface and Volume Properties
Accessible surface: 601.483	Positive charged surface: 399.264	Negative charged surface: 202.219	Volume: 326.875
Hydrophobic surface: 468.183	Hydrophilic surface: 133.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.