MMsINC Database Search


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MMsINC code: MMs02700172

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C18H22N2O3S/c1-14(2)20-24(22,23)17-11-9-16(10-12-17)19-18(21)13-8-15-6-4-3-5-7-15/h3-7,9-12,14,20H,8,13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3312 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.79066	SlogP: 2.94457	Reactive groups: 0

Topological Properties
Globularity: 0.0462162	Sterimol/B1: 2.84125	Sterimol/B2: 3.96604	Sterimol/B3: 4.22807
Sterimol/B4: 5.20422	Sterimol/L: 20.1056

Surface and Volume Properties
Accessible surface: 623.494	Positive charged surface: 365.616	Negative charged surface: 257.878	Volume: 331.25
Hydrophobic surface: 463.471	Hydrophilic surface: 160.023

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.