MMsINC Database Search


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MMsINC code: MMs01977688

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S=C1NC(C(C(OC)=O)=C(N1C)C)c1cc(OC)ccc1OC

InChI:

InChI=1/C16H20N2O4S/c1-9-13(15(19)22-5)14(17-16(23)18(9)2)11-8-10(20-3)6-7-12(11)21-4/h6-8,14H,1-5H3,(H,17,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5148 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -3.96591	SlogP: 2.1073	Reactive groups: 0

Topological Properties
Globularity: 0.159756	Sterimol/B1: 3.02938	Sterimol/B2: 4.41671	Sterimol/B3: 5.46991
Sterimol/B4: 6.69542	Sterimol/L: 14.5297

Surface and Volume Properties
Accessible surface: 540.944	Positive charged surface: 404.57	Negative charged surface: 136.373	Volume: 311.125
Hydrophobic surface: 427.339	Hydrophilic surface: 113.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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.