MMsINC Database Search


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MMsINC code: MMs00863963

Type: Neutral
Formula: C₂₁H₃₀N₂O₄S₂

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)Cc1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C21H30N2O4S2/c1-5-22(6-2)28(24,25)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)29(26,27)23(7-3)8-4/h9-16H,5-8,17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0718 kcal/mol

Physical Properties
Molecular Weight: 438.613 g/mol	logS: -4.63722	SlogP: 3.33837	Reactive groups: 0

Topological Properties
Globularity: 0.0408437	Sterimol/B1: 2.48176	Sterimol/B2: 3.73719	Sterimol/B3: 4.80179
Sterimol/B4: 6.15037	Sterimol/L: 20.4615

Surface and Volume Properties
Accessible surface: 702.425	Positive charged surface: 427.998	Negative charged surface: 274.427	Volume: 414.25
Hydrophobic surface: 513.604	Hydrophilic surface: 188.821

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.