MMsINC Database Search


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MMsINC code: MMs01465050

Type: Neutral
Formula: C₁₇H₁₅NO₄S

SMILES:

s1c2cc(ccc2nc1)C(OCCOc1ccc(OC)cc1)=O

InChI:

InChI=1/C17H15NO4S/c1-20-13-3-5-14(6-4-13)21-8-9-22-17(19)12-2-7-15-16(10-12)23-11-18-15/h2-7,10-11H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3184 kcal/mol

Physical Properties
Molecular Weight: 329.376 g/mol	logS: -4.34682	SlogP: 3.5407	Reactive groups: 0

Topological Properties
Globularity: 0.034049	Sterimol/B1: 2.43133	Sterimol/B2: 3.10379	Sterimol/B3: 4.61867
Sterimol/B4: 5.72899	Sterimol/L: 19.8498

Surface and Volume Properties
Accessible surface: 594.989	Positive charged surface: 376.087	Negative charged surface: 218.902	Volume: 298.75
Hydrophobic surface: 487.154	Hydrophilic surface: 107.835

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.