MMsINC Database Search


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MMsINC code: MMs03828422

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

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

InChI:

InChI=1/C16H17NO4S/c1-21-16(18)15(14-10-6-3-7-11-14)17-22(19,20)12-13-8-4-2-5-9-13/h2-11,15,17H,12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4353 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.34297	SlogP: 2.3822	Reactive groups: 0

Topological Properties
Globularity: 0.110534	Sterimol/B1: 2.21024	Sterimol/B2: 4.12911	Sterimol/B3: 4.36007
Sterimol/B4: 8.33725	Sterimol/L: 15.1438

Surface and Volume Properties
Accessible surface: 557.297	Positive charged surface: 326.604	Negative charged surface: 230.694	Volume: 292.875
Hydrophobic surface: 469.152	Hydrophilic surface: 88.145

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.