MMsINC Database Search


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MMsINC code: MMs02569354

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

s1c2c(CCCC2)c(C(=O)N(CC=C)CC=C)c1NC(=O)c1ccccc1

InChI:

InChI=1/C22H24N2O2S/c1-3-14-24(15-4-2)22(26)19-17-12-8-9-13-18(17)27-21(19)23-20(25)16-10-6-5-7-11-16/h3-7,10-11H,1-2,8-9,12-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7269 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.44129	SlogP: 4.69334	Reactive groups: 0

Topological Properties
Globularity: 0.107969	Sterimol/B1: 2.097	Sterimol/B2: 5.86613	Sterimol/B3: 6.22176
Sterimol/B4: 6.66509	Sterimol/L: 16.0584

Surface and Volume Properties
Accessible surface: 624.374	Positive charged surface: 382.947	Negative charged surface: 241.427	Volume: 375.25
Hydrophobic surface: 494.642	Hydrophilic surface: 129.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.