MMsINC Database Search


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MMsINC code: MMs01524994

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)NCc1ccccc1OC)C

InChI:

InChI=1/C21H22N2O4S/c1-27-18-10-6-3-7-14(18)13-22-19(24)17(11-12-28-2)23-20(25)15-8-4-5-9-16(15)21(23)26/h3-10,17H,11-13H2,1-2H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2669 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -5.11923	SlogP: 2.9957	Reactive groups: 0

Topological Properties
Globularity: 0.126338	Sterimol/B1: 2.2383	Sterimol/B2: 2.84358	Sterimol/B3: 6.88008
Sterimol/B4: 9.13641	Sterimol/L: 17.6034

Surface and Volume Properties
Accessible surface: 693.099	Positive charged surface: 415.235	Negative charged surface: 277.864	Volume: 372.875
Hydrophobic surface: 555.146	Hydrophilic surface: 137.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.