MMsINC Database Search


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MMsINC code: MMs01226658

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S=C1NC(C(C(OCC)=O)=C(N1C)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H20N2O3S/c1-5-21-15(19)13-10(2)18(3)16(22)17-14(13)11-6-8-12(20-4)9-7-11/h6-9,14H,5H2,1-4H3,(H,17,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1912 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -4.24274	SlogP: 2.4888	Reactive groups: 0

Topological Properties
Globularity: 0.167726	Sterimol/B1: 2.37657	Sterimol/B2: 3.86926	Sterimol/B3: 4.08677
Sterimol/B4: 9.34185	Sterimol/L: 13.5215

Surface and Volume Properties
Accessible surface: 544.746	Positive charged surface: 367.927	Negative charged surface: 176.818	Volume: 300.75
Hydrophobic surface: 403.692	Hydrophilic surface: 141.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.