MMsINC Database Search


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MMsINC code: MMs02812319

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(C)c1ccc(N2CCN(S(=O)(=O)c3ccc(cc3)C)CC2)cc1

InChI:

InChI=1/C18H22N2O4S2/c1-15-3-7-18(8-4-15)26(23,24)20-13-11-19(12-14-20)16-5-9-17(10-6-16)25(2,21)22/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.48 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -3.78364	SlogP: 1.90942	Reactive groups: 0

Topological Properties
Globularity: 0.0506215	Sterimol/B1: 2.26987	Sterimol/B2: 3.51515	Sterimol/B3: 3.93207
Sterimol/B4: 6.03754	Sterimol/L: 20.3209

Surface and Volume Properties
Accessible surface: 623.938	Positive charged surface: 348.323	Negative charged surface: 275.615	Volume: 350.25
Hydrophobic surface: 493.077	Hydrophilic surface: 130.861

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.