MMsINC Database Search


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MMsINC code: MMs00978624

Type: Neutral
Formula: C₁₀H₁₃NO₄S₂

SMILES:

S(=O)(=O)(Nc1ccccc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C10H13NO4S2/c12-16(13)7-6-10(8-16)17(14,15)11-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2012 kcal/mol

Physical Properties
Molecular Weight: 275.349 g/mol	logS: -1.68464	SlogP: 0.6154	Reactive groups: 0

Topological Properties
Globularity: 0.203364	Sterimol/B1: 3.52025	Sterimol/B2: 3.56394	Sterimol/B3: 3.85433
Sterimol/B4: 6.17985	Sterimol/L: 11.4631

Surface and Volume Properties
Accessible surface: 433.9	Positive charged surface: 217.194	Negative charged surface: 216.706	Volume: 222
Hydrophobic surface: 274.642	Hydrophilic surface: 159.258

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.