MMsINC Database Search


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MMsINC code: MMs00233072

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(NC(=O)C2CCCCC2)cc1

InChI:

InChI=1/C18H22N2O4S/c21-18(14-5-2-1-3-6-14)20-15-8-10-17(11-9-15)25(22,23)19-13-16-7-4-12-24-16/h4,7-12,14,19H,1-3,5-6,13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3639 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -4.79894	SlogP: 3.5433	Reactive groups: 0

Topological Properties
Globularity: 0.0464898	Sterimol/B1: 2.43326	Sterimol/B2: 3.06547	Sterimol/B3: 4.60889
Sterimol/B4: 7.32041	Sterimol/L: 19.6581

Surface and Volume Properties
Accessible surface: 620.811	Positive charged surface: 367.211	Negative charged surface: 253.6	Volume: 332.625
Hydrophobic surface: 489.07	Hydrophilic surface: 131.741

Pharmacophoric Properties
Hydrogen bond donors: 2	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.