MMsINC Database Search


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MMsINC code: MMs02913253

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(=O)(=O)(Cc1ccccc1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H19NO3S/c1-14(16-10-6-3-7-11-16)18-17(19)13-22(20,21)12-15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2423 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -3.73729	SlogP: 2.8407	Reactive groups: 0

Topological Properties
Globularity: 0.055271	Sterimol/B1: 2.03939	Sterimol/B2: 3.65384	Sterimol/B3: 3.88313
Sterimol/B4: 5.99184	Sterimol/L: 18.7028

Surface and Volume Properties
Accessible surface: 585.169	Positive charged surface: 328.091	Negative charged surface: 257.078	Volume: 303.375
Hydrophobic surface: 482.5	Hydrophilic surface: 102.669

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.