MMsINC Database Search


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MMsINC code: MMs01632509

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)NCc1ccc(OC)cc1)C

InChI:

InChI=1/C21H22N2O4S/c1-27-15-9-7-14(8-10-15)13-22-19(24)18(11-12-28-2)23-20(25)16-5-3-4-6-17(16)21(23)26/h3-10,18H,11-13H2,1-2H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3488 kcal/mol

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

Topological Properties
Globularity: 0.0694212	Sterimol/B1: 3.3307	Sterimol/B2: 4.40924	Sterimol/B3: 4.90374
Sterimol/B4: 7.4043	Sterimol/L: 19.7788

Surface and Volume Properties
Accessible surface: 695.181	Positive charged surface: 412.276	Negative charged surface: 282.905	Volume: 374.625
Hydrophobic surface: 548.62	Hydrophilic surface: 146.561

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.