MMsINC Database Search


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MMsINC code: MMs00249272

Type: Neutral
Formula: C₂₄H₂₂N₂O₃S

SMILES:

s1cccc1C(=O)N(CC1=Cc2cc(OCC)ccc2NC1=O)Cc1ccccc1

InChI:

InChI=1/C24H22N2O3S/c1-2-29-20-10-11-21-18(14-20)13-19(23(27)25-21)16-26(15-17-7-4-3-5-8-17)24(28)22-9-6-12-30-22/h3-14H,2,15-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.14 kcal/mol

Physical Properties
Molecular Weight: 418.517 g/mol	logS: -6.01142	SlogP: 5.0913	Reactive groups: 0

Topological Properties
Globularity: 0.0548246	Sterimol/B1: 2.94369	Sterimol/B2: 4.82572	Sterimol/B3: 4.92388
Sterimol/B4: 6.09159	Sterimol/L: 19.9824

Surface and Volume Properties
Accessible surface: 674.099	Positive charged surface: 392.399	Negative charged surface: 281.7	Volume: 394.125
Hydrophobic surface: 554.241	Hydrophilic surface: 119.858

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.