MMsINC Database Search


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MMsINC code: MMs00059776

Type: Neutral
Formula: C₁₃H₁₉NO₂S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1ccc(cc1)C

InChI:

InChI=1/C13H19NO2S/c1-11-5-7-13(8-6-11)17(15,16)14-9-3-4-12(2)10-14/h5-8,12H,3-4,9-10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.078 kcal/mol

Physical Properties
Molecular Weight: 253.366 g/mol	logS: -2.72828	SlogP: 2.41562	Reactive groups: 0

Topological Properties
Globularity: 0.202464	Sterimol/B1: 2.87799	Sterimol/B2: 3.49787	Sterimol/B3: 5.45069
Sterimol/B4: 5.74423	Sterimol/L: 12.7536

Surface and Volume Properties
Accessible surface: 459.652	Positive charged surface: 294.598	Negative charged surface: 165.054	Volume: 247.875
Hydrophobic surface: 383.319	Hydrophilic surface: 76.333

Pharmacophoric Properties
Hydrogen bond donors: 0	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.