MMsINC Database Search


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MMsINC code: MMs00171350

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S₂

SMILES:

S(C)c1ccc(S(=O)(=O)N(CC(=O)NCc2occc2)c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H22N2O4S2/c1-16-5-7-17(8-6-16)23(15-21(24)22-14-18-4-3-13-27-18)29(25,26)20-11-9-19(28-2)10-12-20/h3-13H,14-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4556 kcal/mol

Physical Properties
Molecular Weight: 430.549 g/mol	logS: -6.30966	SlogP: 4.08802	Reactive groups: 0

Topological Properties
Globularity: 0.0831618	Sterimol/B1: 1.99916	Sterimol/B2: 3.08469	Sterimol/B3: 5.1102
Sterimol/B4: 11.6341	Sterimol/L: 18.9013

Surface and Volume Properties
Accessible surface: 713.882	Positive charged surface: 377.586	Negative charged surface: 336.296	Volume: 391.375
Hydrophobic surface: 565.811	Hydrophilic surface: 148.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.