MMsINC Database Search


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MMsINC code: MMs00620780

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S=C(Nc1cc(C)c(cc1O)C)NC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H20N2O3S/c1-4-23-14-7-5-13(6-8-14)17(22)20-18(24)19-15-9-11(2)12(3)10-16(15)21/h5-10,21H,4H2,1-3H3,(H2,19,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.783 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -5.78184	SlogP: 3.53454	Reactive groups: 0

Topological Properties
Globularity: 0.0190587	Sterimol/B1: 2.79534	Sterimol/B2: 3.82385	Sterimol/B3: 4.23393
Sterimol/B4: 4.98175	Sterimol/L: 20.1019

Surface and Volume Properties
Accessible surface: 616.838	Positive charged surface: 373.709	Negative charged surface: 243.129	Volume: 325.75
Hydrophobic surface: 437.315	Hydrophilic surface: 179.523

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.