MMsINC Database Search


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MMsINC code: MMs00783690

Type: Neutral
Formula: C₁₈H₂₃NOS

SMILES:

s1cc(C(=O)NC(C(C)(C)C)C)c(-c2ccccc2)c1C

InChI:

InChI=1/C18H23NOS/c1-12-16(14-9-7-6-8-10-14)15(11-21-12)17(20)19-13(2)18(3,4)5/h6-11,13H,1-5H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6275 kcal/mol

Physical Properties
Molecular Weight: 301.454 g/mol	logS: -5.18426	SlogP: 4.88792	Reactive groups: 0

Topological Properties
Globularity: 0.106551	Sterimol/B1: 3.42357	Sterimol/B2: 3.45835	Sterimol/B3: 4.20221
Sterimol/B4: 7.51509	Sterimol/L: 13.6815

Surface and Volume Properties
Accessible surface: 550.683	Positive charged surface: 312.051	Negative charged surface: 238.633	Volume: 311.125
Hydrophobic surface: 466.846	Hydrophilic surface: 83.837

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.