MMsINC Database Search


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MMsINC code: MMs01154477

Type: Neutral
Formula: C₂₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCc1c2c(ccnc2)c(cc1)-c1cc(OC)ccc1)c1ccccc1

InChI:

InChI=1/C23H20N2O3S/c1-28-19-7-5-6-17(14-19)21-11-10-18(23-16-24-13-12-22(21)23)15-25-29(26,27)20-8-3-2-4-9-20/h2-14,16,25H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7164 kcal/mol

Physical Properties
Molecular Weight: 404.49 g/mol	logS: -6.08726	SlogP: 4.6553	Reactive groups: 0

Topological Properties
Globularity: 0.0500426	Sterimol/B1: 3.0357	Sterimol/B2: 3.37481	Sterimol/B3: 5.70468
Sterimol/B4: 6.60155	Sterimol/L: 19.4041

Surface and Volume Properties
Accessible surface: 660.842	Positive charged surface: 389.654	Negative charged surface: 258.035	Volume: 372.875
Hydrophobic surface: 551.368	Hydrophilic surface: 109.474

Pharmacophoric Properties
Hydrogen bond donors: 1	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.