MMsINC Database Search


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MMsINC code: MMs02867471

Type: Neutral
Formula: C₂₀H₁₅NO₃S

SMILES:

S(Oc1c2nc(ccc2ccc1)C)(=O)(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H15NO3S/c1-14-9-10-16-7-4-8-19(20(16)21-14)24-25(22,23)18-12-11-15-5-2-3-6-17(15)13-18/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.175 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -6.26202	SlogP: 4.46412	Reactive groups: 0

Topological Properties
Globularity: 0.239643	Sterimol/B1: 2.56005	Sterimol/B2: 4.01966	Sterimol/B3: 6.33519
Sterimol/B4: 7.06924	Sterimol/L: 13.412

Surface and Volume Properties
Accessible surface: 506.729	Positive charged surface: 263.185	Negative charged surface: 234.926	Volume: 315.25
Hydrophobic surface: 428.592	Hydrophilic surface: 78.137

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.