MMsINC Database Search


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MMsINC code: MMs01649953

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NC(C)c1ncccc1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C16H18N2O4S/c1-3-22-16(19)13-7-9-14(10-8-13)23(20,21)18-12(2)15-6-4-5-11-17-15/h4-12,18H,3H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9157 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -2.92169	SlogP: 2.3933	Reactive groups: 0

Topological Properties
Globularity: 0.0513112	Sterimol/B1: 2.4687	Sterimol/B2: 3.49497	Sterimol/B3: 4.22473
Sterimol/B4: 7.39804	Sterimol/L: 18.1412

Surface and Volume Properties
Accessible surface: 580.603	Positive charged surface: 347.303	Negative charged surface: 233.299	Volume: 304.125
Hydrophobic surface: 420.938	Hydrophilic surface: 159.665

Pharmacophoric Properties
Hydrogen bond donors: 1	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.