MMsINC Database Search


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MMsINC code: MMs03612073

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1ccc(cc1)C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H22N2O3S/c1-15-7-9-17(10-8-15)14-22-21(24)16(2)23-27(25,26)20-12-11-18-5-3-4-6-19(18)13-20/h3-13,16,23H,14H2,1-2H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0332 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.84234	SlogP: 3.39782	Reactive groups: 0

Topological Properties
Globularity: 0.0619963	Sterimol/B1: 3.39499	Sterimol/B2: 3.69288	Sterimol/B3: 4.24109
Sterimol/B4: 8.05663	Sterimol/L: 17.9796

Surface and Volume Properties
Accessible surface: 656.096	Positive charged surface: 352.568	Negative charged surface: 296.662	Volume: 361.625
Hydrophobic surface: 516.992	Hydrophilic surface: 139.104

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

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Ions/Tautomers related molecules: no related molecules available.