MMsINC Database Search


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MMsINC code: MMs02113892

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(NC(C(OC)=O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H17NO4S/c1-12-8-10-14(11-9-12)22(19,20)17-15(16(18)21-2)13-6-4-3-5-7-13/h3-11,15,17H,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7475 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.87285	SlogP: 2.28312	Reactive groups: 0

Topological Properties
Globularity: 0.209895	Sterimol/B1: 2.68745	Sterimol/B2: 5.37908	Sterimol/B3: 5.49711
Sterimol/B4: 6.04757	Sterimol/L: 14.0854

Surface and Volume Properties
Accessible surface: 556.629	Positive charged surface: 318.367	Negative charged surface: 238.262	Volume: 292.625
Hydrophobic surface: 463.45	Hydrophilic surface: 93.179

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.