MMsINC Database Search


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MMsINC code: MMs01622904

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S=C1NC(C(C(OCC=C)=O)=C(N1)C)c1cc(OC)c(O)cc1

InChI:

InChI=1/C16H18N2O4S/c1-4-7-22-15(20)13-9(2)17-16(23)18-14(13)10-5-6-11(19)12(8-10)21-3/h4-6,8,14,19H,1,7H2,2-3H3,(H2,17,18,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2422 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -3.91886	SlogP: 2.0183	Reactive groups: 0

Topological Properties
Globularity: 0.181311	Sterimol/B1: 2.96468	Sterimol/B2: 3.04926	Sterimol/B3: 4.75231
Sterimol/B4: 7.29619	Sterimol/L: 13.6076

Surface and Volume Properties
Accessible surface: 536.598	Positive charged surface: 320.139	Negative charged surface: 216.46	Volume: 306.5
Hydrophobic surface: 298.035	Hydrophilic surface: 238.563

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