MMsINC Database Search


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MMsINC code: MMs02522093

Type: Neutral
Formula: C₁₁H₁₈N₂O₄S₂

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(NS(=O)(=O)C)cc1

InChI:

InChI=1/C11H18N2O4S2/c1-4-9(2)12-19(16,17)11-7-5-10(6-8-11)13-18(3,14)15/h5-9,12-13H,4H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.07455 kcal/mol

Physical Properties
Molecular Weight: 306.407 g/mol	logS: -1.91703	SlogP: 1.1349	Reactive groups: 0

Topological Properties
Globularity: 0.128083	Sterimol/B1: 2.50567	Sterimol/B2: 3.04629	Sterimol/B3: 4.98671
Sterimol/B4: 6.60813	Sterimol/L: 14.237

Surface and Volume Properties
Accessible surface: 496.311	Positive charged surface: 276.468	Negative charged surface: 219.843	Volume: 264
Hydrophobic surface: 289.759	Hydrophilic surface: 206.552

Pharmacophoric Properties
Hydrogen bond donors: 2	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.