MMsINC Database Search


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MMsINC code: MMs02082329

Type: Neutral
Formula: C₁₁H₁₆N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(N2S(=O)(=O)CCCC2)cc1)C

InChI:

InChI=1/C11H16N2O4S2/c1-18(14,15)12-10-4-6-11(7-5-10)13-8-2-3-9-19(13,16)17/h4-7,12H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2863 kcal/mol

Physical Properties
Molecular Weight: 304.391 g/mol	logS: -1.6888	SlogP: 0.9881	Reactive groups: 0

Topological Properties
Globularity: 0.0978368	Sterimol/B1: 2.36029	Sterimol/B2: 2.95904	Sterimol/B3: 4.75863
Sterimol/B4: 5.11183	Sterimol/L: 14.51

Surface and Volume Properties
Accessible surface: 476.299	Positive charged surface: 269.968	Negative charged surface: 206.332	Volume: 251.625
Hydrophobic surface: 327.965	Hydrophilic surface: 148.334

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.