MMsINC Database Search


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MMsINC code: MMs02344833

Type: Neutral
Formula: C₁₃H₁₉NO₃S

SMILES:

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

InChI:

InChI=1/C13H19NO3S/c1-3-4-5-6-13(15)14-18(16,17)12-9-7-11(2)8-10-12/h7-10H,3-6H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.91939 kcal/mol

Physical Properties
Molecular Weight: 269.365 g/mol	logS: -4.03877	SlogP: 2.38022	Reactive groups: 0

Topological Properties
Globularity: 0.0672439	Sterimol/B1: 3.02168	Sterimol/B2: 3.49202	Sterimol/B3: 4.11776
Sterimol/B4: 6.74078	Sterimol/L: 15.5896

Surface and Volume Properties
Accessible surface: 515.284	Positive charged surface: 320.751	Negative charged surface: 194.534	Volume: 259
Hydrophobic surface: 393.124	Hydrophilic surface: 122.16

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