MMsINC Database Search


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MMsINC code: MMs01829206

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

S1\C(=C\c2ccc(OCc3ccccc3)cc2)\C(=O)N=C1N1CCCC1

InChI:

InChI=1/C21H20N2O2S/c24-20-19(26-21(22-20)23-12-4-5-13-23)14-16-8-10-18(11-9-16)25-15-17-6-2-1-3-7-17/h1-3,6-11,14H,4-5,12-13,15H2/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2429 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -5.4501	SlogP: 4.5981	Reactive groups: 0

Topological Properties
Globularity: 0.022619	Sterimol/B1: 2.74489	Sterimol/B2: 3.0658	Sterimol/B3: 3.50348
Sterimol/B4: 6.20447	Sterimol/L: 21.7293

Surface and Volume Properties
Accessible surface: 657.637	Positive charged surface: 406.676	Negative charged surface: 250.961	Volume: 350.75
Hydrophobic surface: 547.214	Hydrophilic surface: 110.423

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.