MMsINC Database Search


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MMsINC code: MMs01208838

Type: Neutral
Formula: C₁₆H₁₅NO₄S

SMILES:

S(Oc1c(cccc1C)-c1oc2c(n1)c(ccc2)C)(=O)(=O)C

InChI:

InChI=1/C16H15NO4S/c1-10-6-5-9-13-14(10)17-16(20-13)12-8-4-7-11(2)15(12)21-22(3,18)19/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.694 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -5.29496	SlogP: 3.45004	Reactive groups: 0

Topological Properties
Globularity: 0.0432251	Sterimol/B1: 3.03458	Sterimol/B2: 3.66971	Sterimol/B3: 3.72074
Sterimol/B4: 6.80809	Sterimol/L: 14.1783

Surface and Volume Properties
Accessible surface: 507.639	Positive charged surface: 277.936	Negative charged surface: 229.703	Volume: 281.25
Hydrophobic surface: 427.749	Hydrophilic surface: 79.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.