MMsINC Database Search


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MMsINC code: MMs00509756

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc2CCN(S(=O)(=O)C)c2cc1

InChI:

InChI=1/C16H18N2O4S2/c1-12-5-3-4-6-15(12)17-24(21,22)14-7-8-16-13(11-14)9-10-18(16)23(2,19)20/h3-8,11,17H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.179 kcal/mol

Physical Properties
Molecular Weight: 366.462 g/mol	logS: -3.30462	SlogP: 2.11789	Reactive groups: 0

Topological Properties
Globularity: 0.165025	Sterimol/B1: 2.52254	Sterimol/B2: 3.41439	Sterimol/B3: 6.05325
Sterimol/B4: 6.6847	Sterimol/L: 14.1611

Surface and Volume Properties
Accessible surface: 557.826	Positive charged surface: 301.493	Negative charged surface: 256.333	Volume: 312.75
Hydrophobic surface: 421.759	Hydrophilic surface: 136.067

Pharmacophoric Properties
Hydrogen bond donors: 1	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.