MMsINC Database Search


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MMsINC code: MMs01510528

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₃

SMILES:

S(C)c1cc(NS(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)ccc1

InChI:

InChI=1/C17H22N2O4S3/c1-4-19(5-2)26(22,23)17-11-9-16(10-12-17)25(20,21)18-14-7-6-8-15(13-14)24-3/h6-13,18H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0672 kcal/mol

Physical Properties
Molecular Weight: 414.571 g/mol	logS: -4.6361	SlogP: 3.2398	Reactive groups: 0

Topological Properties
Globularity: 0.123031	Sterimol/B1: 2.53372	Sterimol/B2: 5.45165	Sterimol/B3: 6.02096
Sterimol/B4: 6.25672	Sterimol/L: 16.8225

Surface and Volume Properties
Accessible surface: 632.038	Positive charged surface: 331.309	Negative charged surface: 300.729	Volume: 362.5
Hydrophobic surface: 417.574	Hydrophilic surface: 214.464

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.