MMsINC Database Search


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MMsINC code: MMs00244376

Type: Neutral
Formula: C₂₄H₂₁N₃O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1)C)c1nc(nc2c1cccc2)COc1ccccc1

InChI:

InChI=1/C24H21N3O2S/c1-17-8-7-9-18(14-17)25-23(28)16-30-24-20-12-5-6-13-21(20)26-22(27-24)15-29-19-10-3-2-4-11-19/h2-14H,15-16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.243 kcal/mol

Physical Properties
Molecular Weight: 415.517 g/mol	logS: -7.58753	SlogP: 5.51442	Reactive groups: 0

Topological Properties
Globularity: 0.0371706	Sterimol/B1: 3.12339	Sterimol/B2: 4.33033	Sterimol/B3: 5.53122
Sterimol/B4: 10.3295	Sterimol/L: 17.1864

Surface and Volume Properties
Accessible surface: 733.289	Positive charged surface: 420.394	Negative charged surface: 307.502	Volume: 397.375
Hydrophobic surface: 615.553	Hydrophilic surface: 117.736

Pharmacophoric Properties
Hydrogen bond donors: 1	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.