MMsINC Database Search


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MMsINC code: MMs00970248

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

s1c(CCC(O)=O)c(nc1NCC=C)-c1ccc(OC)cc1

InChI:

InChI=1/C16H18N2O3S/c1-3-10-17-16-18-15(13(22-16)8-9-14(19)20)11-4-6-12(21-2)7-5-11/h3-7H,1,8-10H2,2H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5994 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.66021	SlogP: 3.43377	Reactive groups: 0

Topological Properties
Globularity: 0.0806151	Sterimol/B1: 2.10579	Sterimol/B2: 3.18327	Sterimol/B3: 4.02385
Sterimol/B4: 9.94683	Sterimol/L: 15.4575

Surface and Volume Properties
Accessible surface: 586.54	Positive charged surface: 374.127	Negative charged surface: 212.413	Volume: 301
Hydrophobic surface: 387.396	Hydrophilic surface: 199.144

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

MMs00970249
CHEMDIV-ZINC04932677