MMsINC Database Search


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MMsINC code: MMs02812085

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S1C(Cc2ccc(OCC3(CCCCC3)C)cc2)C(=O)NC1=O

InChI:

InChI=1/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7411 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -5.60299	SlogP: 3.92987	Reactive groups: 0

Topological Properties
Globularity: 0.0477521	Sterimol/B1: 2.38952	Sterimol/B2: 3.12725	Sterimol/B3: 4.66561
Sterimol/B4: 4.77901	Sterimol/L: 18.369

Surface and Volume Properties
Accessible surface: 582.838	Positive charged surface: 360.783	Negative charged surface: 222.054	Volume: 318.5
Hydrophobic surface: 404.178	Hydrophilic surface: 178.66

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.