MMsINC Database Search


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MMsINC code: MMs02912694

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S₂

SMILES:

S(=O)(=O)(N(C(=O)C)CCNS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O5S2/c1-14-4-8-17(9-5-14)26(22,23)19-12-13-20(16(3)21)27(24,25)18-10-6-15(2)7-11-18/h4-11,19H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8616 kcal/mol

Physical Properties
Molecular Weight: 410.515 g/mol	logS: -4.29159	SlogP: 1.81914	Reactive groups: 0

Topological Properties
Globularity: 0.155404	Sterimol/B1: 3.97616	Sterimol/B2: 4.61417	Sterimol/B3: 6.39911
Sterimol/B4: 6.80903	Sterimol/L: 14.2278

Surface and Volume Properties
Accessible surface: 593.455	Positive charged surface: 305.709	Negative charged surface: 287.746	Volume: 359.625
Hydrophobic surface: 432.632	Hydrophilic surface: 160.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.