MMsINC Database Search


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MMsINC code: MMs02016830

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(CCC(NC(=O)C)C(=O)Nc1ccccc1CC)C

InChI:

InChI=1/C15H22N2O4S/c1-4-12-7-5-6-8-13(12)17-15(19)14(16-11(2)18)9-10-22(3,20)21/h5-8,14H,4,9-10H2,1-3H3,(H,16,18)(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.482 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.75553	SlogP: 1.12687	Reactive groups: 0

Topological Properties
Globularity: 0.096736	Sterimol/B1: 2.30505	Sterimol/B2: 2.91912	Sterimol/B3: 4.5211
Sterimol/B4: 8.7396	Sterimol/L: 15.3084

Surface and Volume Properties
Accessible surface: 584.148	Positive charged surface: 341.02	Negative charged surface: 243.129	Volume: 306.75
Hydrophobic surface: 441.603	Hydrophilic surface: 142.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.