MMsINC Database Search


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MMsINC code: MMs02563847

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

S(C\C=C\c1ccccc1)c1[nH]c2c(n1)cc(OCC)cc2

InChI:

InChI=1/C18H18N2OS/c1-2-21-15-10-11-16-17(13-15)20-18(19-16)22-12-6-9-14-7-4-3-5-8-14/h3-11,13H,2,12H2,1H3,(H,19,20)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.384 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -6.07903	SlogP: 4.7671	Reactive groups: 0

Topological Properties
Globularity: 0.0195777	Sterimol/B1: 2.35483	Sterimol/B2: 2.65178	Sterimol/B3: 3.4953
Sterimol/B4: 6.22024	Sterimol/L: 21.478

Surface and Volume Properties
Accessible surface: 602.826	Positive charged surface: 355.908	Negative charged surface: 246.918	Volume: 305.125
Hydrophobic surface: 470.334	Hydrophilic surface: 132.492

Pharmacophoric Properties
Hydrogen bond donors: 2	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.