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MMsINC code: MMs00987521

Type: Neutral
Formula: C₁₉H₂₃NOS

SMILES:

s1cc(c2CCC(Cc12)C)C(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C19H23NOS/c1-13-3-6-15(7-4-13)9-10-20-19(21)17-12-22-18-11-14(2)5-8-16(17)18/h3-4,6-7,12,14H,5,8-11H2,1-2H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3447 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -5.09208	SlogP: 4.15373	Reactive groups: 0

Topological Properties
Globularity: 0.0326781	Sterimol/B1: 2.6488	Sterimol/B2: 3.60462	Sterimol/B3: 3.65101
Sterimol/B4: 6.45697	Sterimol/L: 19.699

Surface and Volume Properties
Accessible surface: 597.154	Positive charged surface: 373.185	Negative charged surface: 223.969	Volume: 320
Hydrophobic surface: 543.538	Hydrophilic surface: 53.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.