MMsINC Database Search


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MMsINC code: MMs03318619

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)c1ccc(cc1)CCCC

InChI:

InChI=1/C18H23NO2S/c1-3-4-5-16-10-12-18(13-11-16)22(20,21)19-14-17-8-6-15(2)7-9-17/h6-13,19H,3-5,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1677 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -5.48426	SlogP: 4.08249	Reactive groups: 0

Topological Properties
Globularity: 0.0422644	Sterimol/B1: 3.16823	Sterimol/B2: 3.79995	Sterimol/B3: 4.32139
Sterimol/B4: 5.23601	Sterimol/L: 20.2209

Surface and Volume Properties
Accessible surface: 610.907	Positive charged surface: 365.681	Negative charged surface: 245.226	Volume: 319.875
Hydrophobic surface: 503.148	Hydrophilic surface: 107.759

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.