MMsINC Database Search


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MMsINC code: MMs02166867

Type: Neutral
Formula: C₁₄H₂₁NO₄S₂

SMILES:

S(=O)(=O)(NC1CCS(=O)(=O)C1)c1ccc(cc1)CCCC

InChI:

InChI=1/C14H21NO4S2/c1-2-3-4-12-5-7-14(8-6-12)21(18,19)15-13-9-10-20(16,17)11-13/h5-8,13,15H,2-4,9-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5149 kcal/mol

Physical Properties
Molecular Weight: 331.457 g/mol	logS: -3.70422	SlogP: 1.49457	Reactive groups: 0

Topological Properties
Globularity: 0.0610108	Sterimol/B1: 3.33004	Sterimol/B2: 3.96313	Sterimol/B3: 4.62904
Sterimol/B4: 5.66154	Sterimol/L: 16.9122

Surface and Volume Properties
Accessible surface: 555.587	Positive charged surface: 315.813	Negative charged surface: 239.774	Volume: 295.125
Hydrophobic surface: 375.589	Hydrophilic surface: 179.998

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.