MMsINC Database Search


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MMsINC code: MMs02336894

Type: Neutral
Formula: C₁₄H₂₃NO₂S

SMILES:

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

InChI:

InChI=1/C14H23NO2S/c1-4-5-6-7-13(3)15-18(16,17)14-10-8-12(2)9-11-14/h8-11,13,15H,4-7H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.91763 kcal/mol

Physical Properties
Molecular Weight: 269.409 g/mol	logS: -4.09863	SlogP: 3.24212	Reactive groups: 0

Topological Properties
Globularity: 0.190031	Sterimol/B1: 2.51819	Sterimol/B2: 3.70144	Sterimol/B3: 4.39581
Sterimol/B4: 9.01374	Sterimol/L: 12.2974

Surface and Volume Properties
Accessible surface: 517.484	Positive charged surface: 334.352	Negative charged surface: 183.132	Volume: 275.375
Hydrophobic surface: 397.383	Hydrophilic surface: 120.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.