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PUBCHEM-ZINC04330632

MMsINC code: MMs03114541

Type: Ionized
Formula: C₂₄H₂₄N₃OS+

SMILES:

s1c2c(CC[NH+](C2)Cc2ccccc2)c(C#N)c1NC(=O)c1cc(ccc1C)C

InChI:

InChI=1/C24H23N3OS/c1-16-8-9-17(2)20(12-16)23(28)26-24-21(13-25)19-10-11-27(15-22(19)29-24)14-18-6-4-3-5-7-18/h3-9,12H,10-11,14-15H2,1-2H3,(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2871 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.542 g/mol	logS: -6.5704	SlogP: 4.16289	Reactive groups: 0

Topological Properties
Globularity: 0.08857	Sterimol/B1: 2.33082	Sterimol/B2: 5.3025	Sterimol/B3: 5.94256
Sterimol/B4: 6.93938	Sterimol/L: 18.746

Surface and Volume Properties
Accessible surface: 711.72	Positive charged surface: 429.23	Negative charged surface: 282.49	Volume: 401.125
Hydrophobic surface: 596.281	Hydrophilic surface: 115.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03114540
PUBCHEM-ZINC04330632