MMsINC Database Search


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MMsINC code: MMs00125826

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

S(C(C(=O)N(CC)CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NOS/c1-3-19(4-2)18(20)17(15-11-7-5-8-12-15)21-16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3363 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -4.89518	SlogP: 4.4839	Reactive groups: 0

Topological Properties
Globularity: 0.239862	Sterimol/B1: 2.50331	Sterimol/B2: 3.95077	Sterimol/B3: 6.05901
Sterimol/B4: 6.39474	Sterimol/L: 14.2919

Surface and Volume Properties
Accessible surface: 535.493	Positive charged surface: 310.234	Negative charged surface: 225.259	Volume: 308.125
Hydrophobic surface: 456.521	Hydrophilic surface: 78.972

Pharmacophoric Properties
Hydrogen bond donors: 0	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.