MMsINC Database Search


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MMsINC code: MMs00916711

Type: Neutral
Formula: C₁₁H₁₅NO₄S₂

SMILES:

S(=O)(=O)(NCc1ccccc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C11H15NO4S2/c13-17(14)7-6-11(9-17)18(15,16)12-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.28316 kcal/mol

Physical Properties
Molecular Weight: 289.376 g/mol	logS: -1.62868	SlogP: 0.5595	Reactive groups: 0

Topological Properties
Globularity: 0.0692598	Sterimol/B1: 3.19196	Sterimol/B2: 3.41064	Sterimol/B3: 3.57947
Sterimol/B4: 5.87824	Sterimol/L: 13.9296

Surface and Volume Properties
Accessible surface: 474.999	Positive charged surface: 233.356	Negative charged surface: 241.643	Volume: 244.125
Hydrophobic surface: 313.17	Hydrophilic surface: 161.829

Pharmacophoric Properties
Hydrogen bond donors: 1	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.