MMsINC Database Search


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MMsINC code: MMs02933405

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCCCC)c1ccc(NC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C18H22N2O3S/c1-3-4-12-19-24(22,23)17-10-8-16(9-11-17)20-18(21)15-7-5-6-14(2)13-15/h5-11,13,19H,3-4,12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5661 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.71097	SlogP: 3.32572	Reactive groups: 0

Topological Properties
Globularity: 0.0376777	Sterimol/B1: 2.57019	Sterimol/B2: 2.70353	Sterimol/B3: 4.79822
Sterimol/B4: 7.67398	Sterimol/L: 20.128

Surface and Volume Properties
Accessible surface: 635.175	Positive charged surface: 373.163	Negative charged surface: 262.012	Volume: 329.75
Hydrophobic surface: 491.308	Hydrophilic surface: 143.867

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.