MMsINC Database Search


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MMsINC code: MMs01027213

Type: Neutral
Formula: C₂₄H₂₂N₂OS

SMILES:

S(c1c2c([nH]c1C(=O)NCc1ccccc1C)cc(cc2)C)c1ccccc1

InChI:

InChI=1/C24H22N2OS/c1-16-12-13-20-21(14-16)26-22(23(20)28-19-10-4-3-5-11-19)24(27)25-15-18-9-7-6-8-17(18)2/h3-14,26H,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2921 kcal/mol

Physical Properties
Molecular Weight: 386.519 g/mol	logS: -7.53483	SlogP: 6.13234	Reactive groups: 0

Topological Properties
Globularity: 0.116004	Sterimol/B1: 2.27745	Sterimol/B2: 3.54385	Sterimol/B3: 5.10965
Sterimol/B4: 11.8144	Sterimol/L: 15.7471

Surface and Volume Properties
Accessible surface: 681.43	Positive charged surface: 375.451	Negative charged surface: 303.476	Volume: 385.375
Hydrophobic surface: 627.776	Hydrophilic surface: 53.654

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.