MMsINC Database Search


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MMsINC code: MMs00175209

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC1CC(=O)N(CCc2ccccc2)C1=O

InChI:

InChI=1/C20H23N3O4S/c21-28(26,27)17-8-6-16(7-9-17)10-12-22-18-14-19(24)23(20(18)25)13-11-15-4-2-1-3-5-15/h1-9,18,22H,10-14H2,(H2,21,26,27)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4154 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -3.72748	SlogP: 0.83624	Reactive groups: 0

Topological Properties
Globularity: 0.0241373	Sterimol/B1: 3.11824	Sterimol/B2: 3.28443	Sterimol/B3: 4.06671
Sterimol/B4: 7.8058	Sterimol/L: 21.3783

Surface and Volume Properties
Accessible surface: 687.274	Positive charged surface: 390.35	Negative charged surface: 296.924	Volume: 369
Hydrophobic surface: 471.655	Hydrophilic surface: 215.619

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00175210
ASINEX-ZINC00810690