MMsINC Database Search


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MMsINC code: MMs00175329

Type: Neutral
Formula: C₁₄H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(NS(=O)(=O)C)cc1

InChI:

InChI=1/C14H22N2O4S2/c1-11-8-12(2)10-16(9-11)22(19,20)14-6-4-13(5-7-14)15-21(3,17)18/h4-7,11-12,15H,8-10H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.236 kcal/mol

Physical Properties
Molecular Weight: 346.472 g/mol	logS: -2.29411	SlogP: 1.7247	Reactive groups: 0

Topological Properties
Globularity: 0.145626	Sterimol/B1: 2.28012	Sterimol/B2: 3.847	Sterimol/B3: 5.29458
Sterimol/B4: 6.38487	Sterimol/L: 14.6243

Surface and Volume Properties
Accessible surface: 529.458	Positive charged surface: 322.652	Negative charged surface: 206.806	Volume: 305
Hydrophobic surface: 348.534	Hydrophilic surface: 180.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.