MMsINC Database Search


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MMsINC code: MMs03438053

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCCc1c2cc(O)ccc2[nH]c1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H18N2O3S/c23-16-8-9-19-18(12-16)15(13-21-19)10-11-22-26(24,25)20-7-3-5-14-4-1-2-6-17(14)20/h1-9,12-13,21-23H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7736 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -4.85806	SlogP: 3.54767	Reactive groups: 0

Topological Properties
Globularity: 0.147015	Sterimol/B1: 2.91502	Sterimol/B2: 4.29807	Sterimol/B3: 4.68641
Sterimol/B4: 6.35826	Sterimol/L: 16.0095

Surface and Volume Properties
Accessible surface: 611.653	Positive charged surface: 325.047	Negative charged surface: 272.681	Volume: 334.5
Hydrophobic surface: 438.848	Hydrophilic surface: 172.805

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.