MMsINC Database Search


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MMsINC code: MMs01746734

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S1\C(=C/c2ccccc2OCC)\C(=O)N=C1N1CCCC1

InChI:

InChI=1/C16H18N2O2S/c1-2-20-13-8-4-3-7-12(13)11-14-15(19)17-16(21-14)18-9-5-6-10-18/h3-4,7-8,11H,2,5-6,9-10H2,1H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2091 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.00941	SlogP: 3.1514	Reactive groups: 0

Topological Properties
Globularity: 0.0224607	Sterimol/B1: 2.66126	Sterimol/B2: 3.06746	Sterimol/B3: 3.28526
Sterimol/B4: 7.21535	Sterimol/L: 17.2861

Surface and Volume Properties
Accessible surface: 558.839	Positive charged surface: 375.863	Negative charged surface: 182.976	Volume: 291
Hydrophobic surface: 433.107	Hydrophilic surface: 125.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.