MMsINC Database Search


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MMsINC code: MMs00178992

Type: Neutral
Formula: C₁₄H₁₇NO₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C14H17NO4S/c1-3-18-14-7-6-13(9-11(14)2)20(16,17)15-10-12-5-4-8-19-12/h4-9,15H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9049 kcal/mol

Physical Properties
Molecular Weight: 295.359 g/mol	logS: -3.28039	SlogP: 2.73162	Reactive groups: 0

Topological Properties
Globularity: 0.120563	Sterimol/B1: 2.86592	Sterimol/B2: 3.49292	Sterimol/B3: 5.53819
Sterimol/B4: 5.97765	Sterimol/L: 16.7409

Surface and Volume Properties
Accessible surface: 542.541	Positive charged surface: 302.777	Negative charged surface: 239.764	Volume: 272.75
Hydrophobic surface: 417.769	Hydrophilic surface: 124.772

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

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.