MMsINC Database Search


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MMsINC code: MMs00221040

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(S(=O)(=O)N(Cc2ccccc2)C)cc1

InChI:

InChI=1/C20H26N2O4S2/c1-17-12-14-22(15-13-17)28(25,26)20-10-8-19(9-11-20)27(23,24)21(2)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8537 kcal/mol

Physical Properties
Molecular Weight: 422.57 g/mol	logS: -4.24927	SlogP: 3.1943	Reactive groups: 0

Topological Properties
Globularity: 0.0349339	Sterimol/B1: 3.41505	Sterimol/B2: 3.80569	Sterimol/B3: 4.80808
Sterimol/B4: 5.03664	Sterimol/L: 20.9092

Surface and Volume Properties
Accessible surface: 666.38	Positive charged surface: 407.88	Negative charged surface: 258.5	Volume: 384.625
Hydrophobic surface: 541.425	Hydrophilic surface: 124.955

Pharmacophoric Properties
Hydrogen bond donors: 0	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.