MMsINC Database Search


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MMsINC code: MMs00443494

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₂

SMILES:

s1c(C)c(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C15H18N2O3S2/c1-10-5-7-12(8-6-10)16-15(18)13-9-14(11(2)21-13)22(19,20)17(3)4/h5-9H,1-4H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4781 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -3.86241	SlogP: 2.86754	Reactive groups: 0

Topological Properties
Globularity: 0.0441702	Sterimol/B1: 3.48554	Sterimol/B2: 3.66762	Sterimol/B3: 4.0062
Sterimol/B4: 5.16825	Sterimol/L: 18.0777

Surface and Volume Properties
Accessible surface: 559.813	Positive charged surface: 324.923	Negative charged surface: 234.89	Volume: 303.375
Hydrophobic surface: 462.217	Hydrophilic surface: 97.596

Pharmacophoric Properties
Hydrogen bond donors: 1	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.