MMsINC Database Search


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MMsINC code: MMs01482222

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(CC(=O)c1cc(ccc1C)C)C1=Nc2c(cccc2)C(=O)N1C(CC)C

InChI:

InChI=1/C22H24N2O2S/c1-5-16(4)24-21(26)17-8-6-7-9-19(17)23-22(24)27-13-20(25)18-12-14(2)10-11-15(18)3/h6-12,16H,5,13H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0963 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -7.03658	SlogP: 5.16134	Reactive groups: 0

Topological Properties
Globularity: 0.0557807	Sterimol/B1: 2.34282	Sterimol/B2: 2.69858	Sterimol/B3: 6.12179
Sterimol/B4: 9.13622	Sterimol/L: 15.6832

Surface and Volume Properties
Accessible surface: 656.024	Positive charged surface: 396.901	Negative charged surface: 259.122	Volume: 371.25
Hydrophobic surface: 555.535	Hydrophilic surface: 100.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.