MMsINC Database Search


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MMsINC code: MMs01208390

Type: Neutral
Formula: C₁₆H₁₅NO₄S

SMILES:

S(Oc1c(cccc1C)-c1oc2cc(ccc2n1)C)(=O)(=O)C

InChI:

InChI=1/C16H15NO4S/c1-10-7-8-13-14(9-10)20-16(17-13)12-6-4-5-11(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)=104.156 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -5.60841	SlogP: 3.45004	Reactive groups: 0

Topological Properties
Globularity: 0.0351375	Sterimol/B1: 3.16301	Sterimol/B2: 3.49266	Sterimol/B3: 5.04836
Sterimol/B4: 5.24455	Sterimol/L: 15.1277

Surface and Volume Properties
Accessible surface: 509.941	Positive charged surface: 280.617	Negative charged surface: 229.323	Volume: 278.125
Hydrophobic surface: 428.374	Hydrophilic surface: 81.567

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.