MMsINC Database Search


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MMsINC code: MMs03413198

Type: Neutral
Formula: C₂₄H₂₁N₃O₂S

SMILES:

S\1\C(=C\c2ccc(cc2)C)\C(=O)N(/C/1=N\c1ncccc1)c1ccc(OCC)cc1

InChI:

InChI=1/C24H21N3O2S/c1-3-29-20-13-11-19(12-14-20)27-23(28)21(16-18-9-7-17(2)8-10-18)30-24(27)26-22-6-4-5-15-25-22/h4-16H,3H2,1-2H3/b21-16-,26-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.389 kcal/mol

Physical Properties
Molecular Weight: 415.517 g/mol	logS: -6.63179	SlogP: 5.59732	Reactive groups: 0

Topological Properties
Globularity: 0.032357	Sterimol/B1: 2.82604	Sterimol/B2: 3.57519	Sterimol/B3: 4.171
Sterimol/B4: 6.58158	Sterimol/L: 20.3179

Surface and Volume Properties
Accessible surface: 649.103	Positive charged surface: 392.141	Negative charged surface: 256.962	Volume: 387.625
Hydrophobic surface: 523.58	Hydrophilic surface: 125.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.