MMsINC Database Search


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MMsINC code: MMs01452101

Type: Neutral
Formula: C₁₄H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(S(=O)(=O)NC(C)(C)C)cc1

InChI:

InChI=1/C14H22N2O4S2/c1-14(2,3)15-21(17,18)12-6-8-13(9-7-12)22(19,20)16-10-4-5-11-16/h6-9,15H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5133 kcal/mol

Physical Properties
Molecular Weight: 346.472 g/mol	logS: -2.67043	SlogP: 1.5479	Reactive groups: 0

Topological Properties
Globularity: 0.0931442	Sterimol/B1: 2.38438	Sterimol/B2: 3.52537	Sterimol/B3: 5.16222
Sterimol/B4: 5.21642	Sterimol/L: 15.8296

Surface and Volume Properties
Accessible surface: 549.843	Positive charged surface: 337.819	Negative charged surface: 212.023	Volume: 303.125
Hydrophobic surface: 373.384	Hydrophilic surface: 176.459

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

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.