MMsINC Database Search


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MMsINC code: MMs03509315

Type: Neutral
Formula: C₁₄H₂₃NO₃S

SMILES:

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

InChI:

InChI=1/C14H23NO3S/c1-4-5-6-7-12(2)15-19(16,17)14-10-8-13(18-3)9-11-14/h8-12,15H,4-7H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4338 kcal/mol

Physical Properties
Molecular Weight: 285.408 g/mol	logS: -3.67509	SlogP: 2.9423	Reactive groups: 0

Topological Properties
Globularity: 0.211455	Sterimol/B1: 2.44763	Sterimol/B2: 3.80583	Sterimol/B3: 4.4447
Sterimol/B4: 9.37597	Sterimol/L: 12.4727

Surface and Volume Properties
Accessible surface: 529.937	Positive charged surface: 367.636	Negative charged surface: 162.301	Volume: 284.625
Hydrophobic surface: 400.73	Hydrophilic surface: 129.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.