MMsINC Database Search


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MMsINC code: MMs02058248

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(C(CNC(=O)C1CC1)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO4S/c1-12-4-8-14(9-5-12)23(20,21)16(15-3-2-10-22-15)11-18-17(19)13-6-7-13/h2-5,8-10,13,16H,6-7,11H2,1H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8746 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -4.00039	SlogP: 2.72472	Reactive groups: 0

Topological Properties
Globularity: 0.0651313	Sterimol/B1: 2.66695	Sterimol/B2: 3.58514	Sterimol/B3: 4.03956
Sterimol/B4: 7.55787	Sterimol/L: 16.6166

Surface and Volume Properties
Accessible surface: 577.216	Positive charged surface: 327.279	Negative charged surface: 249.936	Volume: 309.875
Hydrophobic surface: 448.77	Hydrophilic surface: 128.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.