MMsINC Database Search


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MMsINC code: MMs01824101

Type: Neutral
Formula: C₂₃H₂₃N₃OS

SMILES:

s1cc(nc1/C(=C\Nc1c(cc(cc1C)C)C)/C#N)-c1ccc(OCC)cc1

InChI:

InChI=1/C23H23N3OS/c1-5-27-20-8-6-18(7-9-20)21-14-28-23(26-21)19(12-24)13-25-22-16(3)10-15(2)11-17(22)4/h6-11,13-14,25H,5H2,1-4H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.723 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -5.87785	SlogP: 6.11064	Reactive groups: 0

Topological Properties
Globularity: 0.0137978	Sterimol/B1: 2.85279	Sterimol/B2: 3.43906	Sterimol/B3: 4.34073
Sterimol/B4: 4.87208	Sterimol/L: 23.0147

Surface and Volume Properties
Accessible surface: 703.034	Positive charged surface: 400.735	Negative charged surface: 302.299	Volume: 387.25
Hydrophobic surface: 591.908	Hydrophilic surface: 111.126

Pharmacophoric Properties
Hydrogen bond donors: 1	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.