MMsINC Database Search


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MMsINC code: MMs03424176

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S1\C(=C/c2cc3OCOc3cc2)\C(=O)N(CCCC)C1=O

InChI:

InChI=1/C15H15NO4S/c1-2-3-6-16-14(17)13(21-15(16)18)8-10-4-5-11-12(7-10)20-9-19-11/h4-5,7-8H,2-3,6,9H2,1H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8913 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.98397	SlogP: 3.2517	Reactive groups: 0

Topological Properties
Globularity: 0.0529092	Sterimol/B1: 2.70044	Sterimol/B2: 3.3562	Sterimol/B3: 3.66698
Sterimol/B4: 8.09606	Sterimol/L: 13.7388

Surface and Volume Properties
Accessible surface: 522.191	Positive charged surface: 317.866	Negative charged surface: 204.325	Volume: 273.125
Hydrophobic surface: 339.151	Hydrophilic surface: 183.04

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.