MMsINC Database Search


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MMsINC code: MMs02946374

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1cc(ccc1OC)C

InChI:

InChI=1/C16H19NO3S/c1-12-9-10-15(20-3)16(11-12)21(18,19)17-13(2)14-7-5-4-6-8-14/h4-11,13,17H,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0808 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -3.84227	SlogP: 3.13862	Reactive groups: 0

Topological Properties
Globularity: 0.0768168	Sterimol/B1: 2.93968	Sterimol/B2: 2.99212	Sterimol/B3: 4.98257
Sterimol/B4: 6.36818	Sterimol/L: 15.7791

Surface and Volume Properties
Accessible surface: 519.476	Positive charged surface: 291.491	Negative charged surface: 227.985	Volume: 287.25
Hydrophobic surface: 429.479	Hydrophilic surface: 89.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.