MMsINC Database Search


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MMsINC code: MMs00208370

Type: Neutral
Formula: C₂₄H₂₁N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1nc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C24H21N3O2S/c1-16-11-13-17(14-12-16)23-26-19-8-4-3-7-18(19)24(27-23)30-15-22(28)25-20-9-5-6-10-21(20)29-2/h3-14H,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.476 kcal/mol

Physical Properties
Molecular Weight: 415.517 g/mol	logS: -8.67347	SlogP: 5.34462	Reactive groups: 0

Topological Properties
Globularity: 0.020702	Sterimol/B1: 2.02253	Sterimol/B2: 2.69488	Sterimol/B3: 3.90364
Sterimol/B4: 13.0828	Sterimol/L: 17.5015

Surface and Volume Properties
Accessible surface: 714.536	Positive charged surface: 422.479	Negative charged surface: 281.436	Volume: 396.5
Hydrophobic surface: 613.19	Hydrophilic surface: 101.346

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.