MMsINC Database Search


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MMsINC code: MMs02048365

Type: Neutral
Formula: C₁₃H₁₇NO₄S₂

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)C1CCS(=O)(=O)C1

InChI:

InChI=1/C13H17NO4S2/c15-19(16)8-6-13(10-19)20(17,18)14-7-5-11-3-1-2-4-12(11)9-14/h1-4,13H,5-10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7412 kcal/mol

Physical Properties
Molecular Weight: 315.414 g/mol	logS: -1.88813	SlogP: 0.82797	Reactive groups: 0

Topological Properties
Globularity: 0.0823718	Sterimol/B1: 3.92357	Sterimol/B2: 4.10582	Sterimol/B3: 4.17955
Sterimol/B4: 4.22371	Sterimol/L: 15.0318

Surface and Volume Properties
Accessible surface: 494.175	Positive charged surface: 263.486	Negative charged surface: 230.689	Volume: 265
Hydrophobic surface: 363.477	Hydrophilic surface: 130.698

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.