MMsINC Database Search


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MMsINC code: MMs02056716

Type: Neutral
Formula: C₁₃H₁₉NO₄S₂

SMILES:

S(=O)(=O)(N(C)C1CCS(=O)(=O)C1)c1ccc(cc1)CC

InChI:

InChI=1/C13H19NO4S2/c1-3-11-4-6-13(7-5-11)20(17,18)14(2)12-8-9-19(15,16)10-12/h4-7,12H,3,8-10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9899 kcal/mol

Physical Properties
Molecular Weight: 317.43 g/mol	logS: -2.74936	SlogP: 1.05657	Reactive groups: 0

Topological Properties
Globularity: 0.093064	Sterimol/B1: 3.47986	Sterimol/B2: 3.82273	Sterimol/B3: 4.10782
Sterimol/B4: 5.37225	Sterimol/L: 15.8622

Surface and Volume Properties
Accessible surface: 514.113	Positive charged surface: 286.603	Negative charged surface: 227.51	Volume: 277.75
Hydrophobic surface: 358.832	Hydrophilic surface: 155.281

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.