MMsINC Database Search


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MMsINC code: MMs02268583

Type: Neutral
Formula: C₁₀H₁₃NO₄S₂

SMILES:

S1(=O)(=O)CC(N(S(=O)(=O)C1)C)c1ccccc1

InChI:

InChI=1/C10H13NO4S2/c1-11-10(9-5-3-2-4-6-9)7-16(12,13)8-17(11,14)15/h2-6,10H,7-8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4042 kcal/mol

Physical Properties
Molecular Weight: 275.349 g/mol	logS: -1.20799	SlogP: 0.4707	Reactive groups: 0

Topological Properties
Globularity: 0.192104	Sterimol/B1: 2.33661	Sterimol/B2: 3.74102	Sterimol/B3: 3.74732
Sterimol/B4: 6.08343	Sterimol/L: 12.3695

Surface and Volume Properties
Accessible surface: 420.712	Positive charged surface: 220.847	Negative charged surface: 199.865	Volume: 219.625
Hydrophobic surface: 288.148	Hydrophilic surface: 132.564

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.