MMsINC Database Search


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MMsINC code: MMs00238292

Type: Neutral
Formula: C₂₁H₂₃N₃O₅S₃

SMILES:

s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C21H23N3O5S3/c1-23(2)31(26,27)19-10-12-20(13-11-19)32(28,29)24(15-18-9-6-14-30-18)16-21(25)22-17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3529 kcal/mol

Physical Properties
Molecular Weight: 493.629 g/mol	logS: -4.783	SlogP: 3.0944	Reactive groups: 0

Topological Properties
Globularity: 0.0959152	Sterimol/B1: 3.27824	Sterimol/B2: 3.58929	Sterimol/B3: 4.98013
Sterimol/B4: 10.7822	Sterimol/L: 17.556

Surface and Volume Properties
Accessible surface: 723.257	Positive charged surface: 414.879	Negative charged surface: 308.378	Volume: 427.125
Hydrophobic surface: 590.024	Hydrophilic surface: 133.233

Pharmacophoric Properties
Hydrogen bond donors: 1	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.