MMsINC Database Search


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MMsINC code: MMs00721152

Type: Neutral
Formula: C₂₂H₁₈N₂OS

SMILES:

s1c2c(nc1-c1cc(\N=C\c3ccc(OCC)cc3)ccc1)cccc2

InChI:

InChI=1/C22H18N2OS/c1-2-25-19-12-10-16(11-13-19)15-23-18-7-5-6-17(14-18)22-24-20-8-3-4-9-21(20)26-22/h3-15H,2H2,1H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8072 kcal/mol

Physical Properties
Molecular Weight: 358.465 g/mol	logS: -7.05798	SlogP: 6.1126	Reactive groups: 0

Topological Properties
Globularity: 0.0133057	Sterimol/B1: 2.68492	Sterimol/B2: 3.23581	Sterimol/B3: 3.40794
Sterimol/B4: 7.87354	Sterimol/L: 21.7483

Surface and Volume Properties
Accessible surface: 660.48	Positive charged surface: 380.691	Negative charged surface: 279.789	Volume: 351.125
Hydrophobic surface: 589.771	Hydrophilic surface: 70.709

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.