MMsINC Database Search


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MMsINC code: MMs02951285

Type: Neutral
Formula: C₉H₁₄N₂O₄S₂

SMILES:

S(=O)(=O)(NCC)c1ccc(NS(=O)(=O)C)cc1

InChI:

InChI=1/C9H14N2O4S2/c1-3-10-17(14,15)9-6-4-8(5-7-9)11-16(2,12)13/h4-7,10-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.929303 kcal/mol

Physical Properties
Molecular Weight: 278.353 g/mol	logS: -1.38805	SlogP: 0.3563	Reactive groups: 0

Topological Properties
Globularity: 0.101814	Sterimol/B1: 2.57527	Sterimol/B2: 2.66089	Sterimol/B3: 5.02947
Sterimol/B4: 5.09873	Sterimol/L: 14.4393

Surface and Volume Properties
Accessible surface: 466.416	Positive charged surface: 252.362	Negative charged surface: 214.055	Volume: 228.125
Hydrophobic surface: 269.083	Hydrophilic surface: 197.333

Pharmacophoric Properties
Hydrogen bond donors: 2	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.