MMsINC Database Search


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MMsINC code: MMs01773091

Type: Neutral
Formula: C₁₈H₂₃NO₂S

SMILES:

S(CCC(O)=O)c1c2c(nc(C)c1CCCC)c(ccc2)C

InChI:

InChI=1/C18H23NO2S/c1-4-5-8-14-13(3)19-17-12(2)7-6-9-15(17)18(14)22-11-10-16(20)21/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2506 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -5.05257	SlogP: 4.76101	Reactive groups: 0

Topological Properties
Globularity: 0.144503	Sterimol/B1: 2.46885	Sterimol/B2: 3.77518	Sterimol/B3: 5.13404
Sterimol/B4: 9.96879	Sterimol/L: 14.5079

Surface and Volume Properties
Accessible surface: 579.917	Positive charged surface: 372.515	Negative charged surface: 203.87	Volume: 318.75
Hydrophobic surface: 428.045	Hydrophilic surface: 151.872

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01773092
IBS-ZINC01760221