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MMsINC code: MMs00604362

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

S(CC(=O)Nc1ccc(cc1)C(CC)C)c1ccccc1

InChI:

InChI=1/C18H21NOS/c1-3-14(2)15-9-11-16(12-10-15)19-18(20)13-21-17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3125 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -6.42229	SlogP: 4.9309	Reactive groups: 0

Topological Properties
Globularity: 0.0240007	Sterimol/B1: 2.48183	Sterimol/B2: 3.15908	Sterimol/B3: 4.45066
Sterimol/B4: 4.78441	Sterimol/L: 19.7533

Surface and Volume Properties
Accessible surface: 577.296	Positive charged surface: 346.664	Negative charged surface: 230.632	Volume: 307.375
Hydrophobic surface: 457.687	Hydrophilic surface: 119.609

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.