MMsINC Database Search


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MMsINC code: MMs02736529

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S1CC(N(C(=O)c2ccccc2)C1CC)C(=O)NCc1ccccc1

InChI:

InChI=1/C20H22N2O2S/c1-2-18-22(20(24)16-11-7-4-8-12-16)17(14-25-18)19(23)21-13-15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3,(H,21,23)/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.026 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.91592	SlogP: 3.5631	Reactive groups: 0

Topological Properties
Globularity: 0.0439178	Sterimol/B1: 3.1805	Sterimol/B2: 3.28825	Sterimol/B3: 3.43559
Sterimol/B4: 7.71042	Sterimol/L: 17.0848

Surface and Volume Properties
Accessible surface: 601.393	Positive charged surface: 351.42	Negative charged surface: 249.973	Volume: 340.5
Hydrophobic surface: 488.827	Hydrophilic surface: 112.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.