MMsINC Database Search


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MMsINC code: MMs00971658

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

s1c-2c(cc1C(=O)NC(CC)C)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C18H20N2O2S/c1-4-11(3)19-17(21)15-10-13-16(23-15)12-8-6-7-9-14(12)20(5-2)18(13)22/h6-11H,4-5H2,1-3H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5882 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -5.13476	SlogP: 3.9235	Reactive groups: 0

Topological Properties
Globularity: 0.0457177	Sterimol/B1: 2.20639	Sterimol/B2: 4.57819	Sterimol/B3: 5.31088
Sterimol/B4: 5.65703	Sterimol/L: 16.1938

Surface and Volume Properties
Accessible surface: 572.559	Positive charged surface: 334.516	Negative charged surface: 238.043	Volume: 315.625
Hydrophobic surface: 443.107	Hydrophilic surface: 129.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.