MMsINC Database Search


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MMsINC code: MMs03142149

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1ccc(cc1)CC)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.8913 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -4.9382	SlogP: 3.06779	Reactive groups: 0

Topological Properties
Globularity: 0.0776637	Sterimol/B1: 3.76228	Sterimol/B2: 4.39831	Sterimol/B3: 4.40765
Sterimol/B4: 5.96196	Sterimol/L: 16.5668

Surface and Volume Properties
Accessible surface: 568.488	Positive charged surface: 324.455	Negative charged surface: 244.033	Volume: 293.375
Hydrophobic surface: 427.167	Hydrophilic surface: 141.321

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.