MMsINC Database Search


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MMsINC code: MMs03315976

Type: Neutral
Formula: C₁₉H₂₃NOS

SMILES:

S(C(C(=O)NC(CCC)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23NOS/c1-3-10-15(2)20-19(21)18(16-11-6-4-7-12-16)22-17-13-8-5-9-14-17/h4-9,11-15,18H,3,10H2,1-2H3,(H,20,21)/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.568 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -5.71816	SlogP: 4.9203	Reactive groups: 0

Topological Properties
Globularity: 0.193976	Sterimol/B1: 2.221	Sterimol/B2: 3.01876	Sterimol/B3: 5.26986
Sterimol/B4: 10.1941	Sterimol/L: 13.6922

Surface and Volume Properties
Accessible surface: 577.408	Positive charged surface: 342.625	Negative charged surface: 234.783	Volume: 327.375
Hydrophobic surface: 487.539	Hydrophilic surface: 89.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.