MMsINC Database Search


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MMsINC code: MMs03644513

Type: Neutral
Formula: C₂₄H₂₄N₂O₂S

SMILES:

S(\C(=N/C(=O)c1ccccc1)\N(Cc1ccc(O)cc1)CCc1ccccc1)C

InChI:

InChI=1/C24H24N2O2S/c1-29-24(25-23(28)21-10-6-3-7-11-21)26(17-16-19-8-4-2-5-9-19)18-20-12-14-22(27)15-13-20/h2-15,27H,16-18H2,1H3/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1425 kcal/mol

Physical Properties
Molecular Weight: 404.534 g/mol	logS: -6.19026	SlogP: 5.26267	Reactive groups: 0

Topological Properties
Globularity: 0.299639	Sterimol/B1: 2.24014	Sterimol/B2: 2.33202	Sterimol/B3: 8.24622
Sterimol/B4: 9.98743	Sterimol/L: 15.0603

Surface and Volume Properties
Accessible surface: 668.538	Positive charged surface: 384.657	Negative charged surface: 283.881	Volume: 401.75
Hydrophobic surface: 572.576	Hydrophilic surface: 95.962

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.