MMsINC Database Search


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MMsINC code: MMs01223294

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S(=O)(=O)(n1nc(cc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C14H18N2O2S/c1-11-9-10-16(15-11)19(17,18)13-7-5-12(6-8-13)14(2,3)4/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8584 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -4.09485	SlogP: 2.72602	Reactive groups: 0

Topological Properties
Globularity: 0.119194	Sterimol/B1: 2.29847	Sterimol/B2: 3.43832	Sterimol/B3: 4.7884
Sterimol/B4: 6.7291	Sterimol/L: 14.7429

Surface and Volume Properties
Accessible surface: 504.273	Positive charged surface: 280.904	Negative charged surface: 223.37	Volume: 265.75
Hydrophobic surface: 366.603	Hydrophilic surface: 137.67

Pharmacophoric Properties
Hydrogen bond donors: 0	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.