MMsINC Database Search


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MMsINC code: MMs03907216

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(NC(CC)c1ccccc1)c1ccccc1C(OC)=O

InChI:

InChI=1/C17H19NO4S/c1-3-15(13-9-5-4-6-10-13)18-23(20,21)16-12-8-7-11-14(16)17(19)22-2/h4-12,15,18H,3H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6146 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.90147	SlogP: 2.9983	Reactive groups: 0

Topological Properties
Globularity: 0.513302	Sterimol/B1: 3.67685	Sterimol/B2: 4.41052	Sterimol/B3: 6.30175
Sterimol/B4: 6.68378	Sterimol/L: 12.1774

Surface and Volume Properties
Accessible surface: 530.287	Positive charged surface: 337.135	Negative charged surface: 193.152	Volume: 309.125
Hydrophobic surface: 442.535	Hydrophilic surface: 87.752

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.