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MMsINC code: MMs00316257

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(O)=O)C1=Nc2c(cccc2)C(=O)N1CCCC

InChI:

InChI=1/C21H21N3O4S/c1-2-3-12-24-19(26)16-6-4-5-7-17(16)23-21(24)29-13-18(25)22-15-10-8-14(9-11-15)20(27)28/h4-11H,2-3,12-13H2,1H3,(H,22,25)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0146 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -6.14333	SlogP: 4.0001	Reactive groups: 0

Topological Properties
Globularity: 0.0353444	Sterimol/B1: 2.15682	Sterimol/B2: 2.5465	Sterimol/B3: 4.41426
Sterimol/B4: 11.7997	Sterimol/L: 19.0852

Surface and Volume Properties
Accessible surface: 697.65	Positive charged surface: 428.743	Negative charged surface: 268.907	Volume: 377.625
Hydrophobic surface: 475.089	Hydrophilic surface: 222.561

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00316258
ASINEX-ZINC04187898