MMsINC Database Search


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MMsINC code: MMs02517767

Type: Neutral
Formula: C₁₅H₂₃NO₂S

SMILES:

s1cccc1C1(N2CC(O)C(O)CC2)CCCCC1

InChI:

InChI=1/C15H23NO2S/c17-12-6-9-16(11-13(12)18)15(7-2-1-3-8-15)14-5-4-10-19-14/h4-5,10,12-13,17-18H,1-3,6-9,11H2/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.95 kcal/mol

Physical Properties
Molecular Weight: 281.42 g/mol	logS: -2.47967	SlogP: 2.6465	Reactive groups: 0

Topological Properties
Globularity: 0.302894	Sterimol/B1: 2.97089	Sterimol/B2: 3.82423	Sterimol/B3: 3.96906
Sterimol/B4: 8.78859	Sterimol/L: 11.1508

Surface and Volume Properties
Accessible surface: 473.044	Positive charged surface: 323.518	Negative charged surface: 149.526	Volume: 271.125
Hydrophobic surface: 381.001	Hydrophilic surface: 92.043

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02517768
NCID-ZINC06018980