MMsINC Database Search


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MMsINC code: MMs02082331

Type: Neutral
Formula: C₁₃H₂₀N₂O₄S₂

SMILES:

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

InChI:

InChI=1/C13H20N2O4S2/c1-2-10-20(16,17)14-12-5-7-13(8-6-12)15-9-3-4-11-21(15,18)19/h5-8,14H,2-4,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6544 kcal/mol

Physical Properties
Molecular Weight: 332.445 g/mol	logS: -2.21778	SlogP: 1.7683	Reactive groups: 0

Topological Properties
Globularity: 0.0946106	Sterimol/B1: 1.9714	Sterimol/B2: 3.09807	Sterimol/B3: 4.51117
Sterimol/B4: 6.64735	Sterimol/L: 14.5721

Surface and Volume Properties
Accessible surface: 535.734	Positive charged surface: 325.95	Negative charged surface: 209.784	Volume: 286.25
Hydrophobic surface: 372.628	Hydrophilic surface: 163.106

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.