MMsINC Database Search


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MMsINC code: MMs02056675

Type: Neutral
Formula: C₁₂H₁₇NO₄S₂

SMILES:

S(=O)(=O)(NC1CCS(=O)(=O)C1)c1cc(ccc1C)C

InChI:

InChI=1/C12H17NO4S2/c1-9-3-4-10(2)12(7-9)19(16,17)13-11-5-6-18(14,15)8-11/h3-4,7,11,13H,5-6,8H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2655 kcal/mol

Physical Properties
Molecular Weight: 303.403 g/mol	logS: -2.31903	SlogP: 0.76884	Reactive groups: 0

Topological Properties
Globularity: 0.202616	Sterimol/B1: 2.25342	Sterimol/B2: 3.80453	Sterimol/B3: 4.52264
Sterimol/B4: 7.38946	Sterimol/L: 13.3117

Surface and Volume Properties
Accessible surface: 483.096	Positive charged surface: 250.084	Negative charged surface: 233.011	Volume: 257.75
Hydrophobic surface: 340.474	Hydrophilic surface: 142.622

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.