MMsINC Database Search


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MMsINC code: MMs01510503

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C17H22N2O4S2/c1-4-19(5-2)25(22,23)17-11-9-16(10-12-17)24(20,21)18-15-8-6-7-14(3)13-15/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)=37.8374 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -4.08862	SlogP: 2.82632	Reactive groups: 0

Topological Properties
Globularity: 0.14235	Sterimol/B1: 2.54262	Sterimol/B2: 4.39081	Sterimol/B3: 5.83178
Sterimol/B4: 6.24105	Sterimol/L: 16.0253

Surface and Volume Properties
Accessible surface: 605.668	Positive charged surface: 338.962	Negative charged surface: 266.706	Volume: 343
Hydrophobic surface: 430.6	Hydrophilic surface: 175.068

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.