MMsINC Database Search


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MMsINC code: MMs02584545

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C16H18N2O3S/c1-3-17-22(20,21)14-10-8-13(9-11-14)18-16(19)15-7-5-4-6-12(15)2/h4-11,17H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4497 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.99398	SlogP: 2.54552	Reactive groups: 0

Topological Properties
Globularity: 0.0432195	Sterimol/B1: 2.48187	Sterimol/B2: 3.57846	Sterimol/B3: 5.25593
Sterimol/B4: 5.65785	Sterimol/L: 17.6214

Surface and Volume Properties
Accessible surface: 552.542	Positive charged surface: 311.56	Negative charged surface: 240.982	Volume: 293.375
Hydrophobic surface: 421.438	Hydrophilic surface: 131.104

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.