MMsINC Database Search


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MMsINC code: MMs02456807

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S1(=O)(=O)N(CCCC1C(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H19NO3S/c19-17(14-8-3-1-4-9-14)16-12-7-13-18(22(16,20)21)15-10-5-2-6-11-15/h1-6,8-11,16-17,19H,7,12-13H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4242 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -3.41618	SlogP: 2.8143	Reactive groups: 0

Topological Properties
Globularity: 0.177883	Sterimol/B1: 2.49228	Sterimol/B2: 3.45845	Sterimol/B3: 4.26377
Sterimol/B4: 7.97321	Sterimol/L: 12.6991

Surface and Volume Properties
Accessible surface: 516.981	Positive charged surface: 305.418	Negative charged surface: 211.563	Volume: 293.875
Hydrophobic surface: 463.54	Hydrophilic surface: 53.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.