MMsINC Database Search


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MMsINC code: MMs02883082

Type: Neutral
Formula: C₂₀H₁₆N₂O₄S₃

SMILES:

s1c2c(nc1Sc1cc(NS(=O)(=O)c3ccc(OC)cc3)ccc1O)cccc2

InChI:

InChI=1/C20H16N2O4S3/c1-26-14-7-9-15(10-8-14)29(24,25)22-13-6-11-17(23)19(12-13)28-20-21-16-4-2-3-5-18(16)27-20/h2-12,22-23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2697 kcal/mol

Physical Properties
Molecular Weight: 444.556 g/mol	logS: -6.86726	SlogP: 4.9625	Reactive groups: 0

Topological Properties
Globularity: 0.143366	Sterimol/B1: 2.30226	Sterimol/B2: 3.32208	Sterimol/B3: 4.58729
Sterimol/B4: 10.4635	Sterimol/L: 15.7822

Surface and Volume Properties
Accessible surface: 619.142	Positive charged surface: 333.206	Negative charged surface: 285.936	Volume: 373.875
Hydrophobic surface: 458.28	Hydrophilic surface: 160.862

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.