MMsINC Database Search


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MMsINC code: MMs02147963

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S₂

SMILES:

S1CC(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)cc2)CC1

InChI:

InChI=1/C18H20N2O4S2/c1-24-14-6-8-15(9-7-14)26(22,23)20-17-5-3-2-4-16(17)18(21)19-13-10-11-25-12-13/h2-9,13,20H,10-12H2,1H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8145 kcal/mol

Physical Properties
Molecular Weight: 392.5 g/mol	logS: -4.58572	SlogP: 2.7313	Reactive groups: 0

Topological Properties
Globularity: 0.199455	Sterimol/B1: 2.39026	Sterimol/B2: 2.80749	Sterimol/B3: 7.42842
Sterimol/B4: 7.96762	Sterimol/L: 15.2959

Surface and Volume Properties
Accessible surface: 618.968	Positive charged surface: 381.487	Negative charged surface: 237.481	Volume: 345.5
Hydrophobic surface: 467.465	Hydrophilic surface: 151.503

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.