MMsINC Database Search


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MMsINC code: MMs03277448

Type: Neutral
Formula: C₂₃H₂₀N₂OS

SMILES:

s1c2cc(ccc2nc1-c1ccc(\N=C\c2ccc(OCC)cc2)cc1)C

InChI:

InChI=1/C23H20N2OS/c1-3-26-20-11-5-17(6-12-20)15-24-19-9-7-18(8-10-19)23-25-21-13-4-16(2)14-22(21)27-23/h4-15H,3H2,1-2H3/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7835 kcal/mol

Physical Properties
Molecular Weight: 372.492 g/mol	logS: -7.5319	SlogP: 6.42102	Reactive groups: 0

Topological Properties
Globularity: 0.00835963	Sterimol/B1: 2.60636	Sterimol/B2: 3.18936	Sterimol/B3: 3.51749
Sterimol/B4: 4.63932	Sterimol/L: 24.2731

Surface and Volume Properties
Accessible surface: 685.356	Positive charged surface: 404.778	Negative charged surface: 280.578	Volume: 368.5
Hydrophobic surface: 614.036	Hydrophilic surface: 71.32

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.