MMsINC Database Search


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MMsINC code: MMs00928436

Type: Neutral
Formula: C₁₂H₁₇NO₄S₂

SMILES:

S(=O)(=O)(N(C)C1CCS(=O)(=O)C1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9979 kcal/mol

Physical Properties
Molecular Weight: 303.403 g/mol	logS: -2.23414	SlogP: 0.80262	Reactive groups: 0

Topological Properties
Globularity: 0.122425	Sterimol/B1: 3.53527	Sterimol/B2: 3.90938	Sterimol/B3: 4.80656
Sterimol/B4: 5.8866	Sterimol/L: 14.1992

Surface and Volume Properties
Accessible surface: 487.121	Positive charged surface: 258.722	Negative charged surface: 228.399	Volume: 259
Hydrophobic surface: 355.134	Hydrophilic surface: 131.987

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.