MMsINC Database Search


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MMsINC code: MMs02686815

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(OCC(C)C)cc1

InChI:

InChI=1/C18H23NO3S/c1-15(2)14-22-17-8-10-18(11-9-17)23(20,21)19-13-12-16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5736 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -3.83336	SlogP: 3.24237	Reactive groups: 0

Topological Properties
Globularity: 0.0780009	Sterimol/B1: 2.84874	Sterimol/B2: 3.958	Sterimol/B3: 4.59965
Sterimol/B4: 8.38847	Sterimol/L: 16.0421

Surface and Volume Properties
Accessible surface: 617.95	Positive charged surface: 370.895	Negative charged surface: 247.055	Volume: 324.75
Hydrophobic surface: 491.056	Hydrophilic surface: 126.894

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.