MMsINC Database Search


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MMsINC code: MMs00931786

Type: Neutral
Formula: C₂₃H₂₂N₂OS₂

SMILES:

s1cccc1C(=O)NCCn1cc(SCc2ccc(cc2)C)c2c1cccc2

InChI:

InChI=1/C23H22N2OS2/c1-17-8-10-18(11-9-17)16-28-22-15-25(20-6-3-2-5-19(20)22)13-12-24-23(26)21-7-4-14-27-21/h2-11,14-15H,12-13,16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0307 kcal/mol

Physical Properties
Molecular Weight: 406.574 g/mol	logS: -6.57915	SlogP: 6.26632	Reactive groups: 0

Topological Properties
Globularity: 0.041182	Sterimol/B1: 2.9863	Sterimol/B2: 3.35274	Sterimol/B3: 3.95233
Sterimol/B4: 9.60456	Sterimol/L: 21.2545

Surface and Volume Properties
Accessible surface: 725.118	Positive charged surface: 379.615	Negative charged surface: 339.316	Volume: 395.625
Hydrophobic surface: 636.664	Hydrophilic surface: 88.454

Pharmacophoric Properties
Hydrogen bond donors: 1	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.