MMsINC Database Search


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MMsINC code: MMs01522287

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

S(CC(=O)Nc1cc(ccc1C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H21NOS/c1-12-5-6-14(3)17(9-12)19-18(20)11-21-16-8-7-13(2)15(4)10-16/h5-10H,11H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2471 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -5.98494	SlogP: 4.65108	Reactive groups: 0

Topological Properties
Globularity: 0.0143552	Sterimol/B1: 2.00589	Sterimol/B2: 2.50732	Sterimol/B3: 3.1612
Sterimol/B4: 7.5508	Sterimol/L: 17.7392

Surface and Volume Properties
Accessible surface: 580.618	Positive charged surface: 341.574	Negative charged surface: 239.044	Volume: 304.75
Hydrophobic surface: 514.943	Hydrophilic surface: 65.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.