MMsINC Database Search


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MMsINC code: MMs02557476

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S₃

SMILES:

s1c2c(nc1Sc1cc(NS(=O)(=O)c3ccc(cc3)C)cc(C)c1O)cccc2

InChI:

InChI=1/C21H18N2O3S3/c1-13-7-9-16(10-8-13)29(25,26)23-15-11-14(2)20(24)19(12-15)28-21-22-17-5-3-4-6-18(17)27-21/h3-12,23-24H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.914 kcal/mol

Physical Properties
Molecular Weight: 442.584 g/mol	logS: -7.45127	SlogP: 5.57074	Reactive groups: 0

Topological Properties
Globularity: 0.0661914	Sterimol/B1: 3.39994	Sterimol/B2: 4.02765	Sterimol/B3: 4.33449
Sterimol/B4: 7.03785	Sterimol/L: 19.9773

Surface and Volume Properties
Accessible surface: 676.802	Positive charged surface: 353.362	Negative charged surface: 323.439	Volume: 385.375
Hydrophobic surface: 529.237	Hydrophilic surface: 147.565

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.