MMsINC Database Search


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MMsINC code: MMs01657547

Type: Neutral
Formula: C₁₉H₂₃NO₃S

SMILES:

s1c2c(cc1C(OC(C(=O)N1C(CCCC1C)C)C)=O)cccc2

InChI:

InChI=1/C19H23NO3S/c1-12-7-6-8-13(2)20(12)18(21)14(3)23-19(22)17-11-15-9-4-5-10-16(15)24-17/h4-5,9-14H,6-8H2,1-3H3/t12-,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1013 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -5.22232	SlogP: 4.2361	Reactive groups: 0

Topological Properties
Globularity: 0.0477249	Sterimol/B1: 2.16106	Sterimol/B2: 2.52216	Sterimol/B3: 5.63896
Sterimol/B4: 6.51272	Sterimol/L: 18.2185

Surface and Volume Properties
Accessible surface: 592.398	Positive charged surface: 344.681	Negative charged surface: 242.771	Volume: 331.75
Hydrophobic surface: 488.73	Hydrophilic surface: 103.668

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

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.