MMsINC Database Search


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MMsINC code: MMs02171552

Type: Neutral
Formula: C₂₂H₂₃N₃OS₂

SMILES:

s1ccc(C)c1\C=C\c1nc(SCC(=O)Nc2ccc(cc2)C(C)C)ncc1

InChI:

InChI=1/C22H23N3OS2/c1-15(2)17-4-6-18(7-5-17)24-21(26)14-28-22-23-12-10-19(25-22)8-9-20-16(3)11-13-27-20/h4-13,15H,14H2,1-3H3,(H,24,26)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5514 kcal/mol

Physical Properties
Molecular Weight: 409.578 g/mol	logS: -7.77901	SlogP: 5.87112	Reactive groups: 0

Topological Properties
Globularity: 0.0127175	Sterimol/B1: 2.37035	Sterimol/B2: 3.2551	Sterimol/B3: 3.39449
Sterimol/B4: 9.21538	Sterimol/L: 23.8864

Surface and Volume Properties
Accessible surface: 737.987	Positive charged surface: 428.217	Negative charged surface: 309.77	Volume: 396.375
Hydrophobic surface: 590.566	Hydrophilic surface: 147.421

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.