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MMsINC code: MMs01185388

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

s1cccc1C(=O)NC(C(C)C)c1nc2cc(ccc2n1C(C)C)C(O)=O

InChI:

InChI=1/C20H23N3O3S/c1-11(2)17(22-19(24)16-6-5-9-27-16)18-21-14-10-13(20(25)26)7-8-15(14)23(18)12(3)4/h5-12,17H,1-4H3,(H,22,24)(H,25,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3452 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -4.60568	SlogP: 4.695	Reactive groups: 0

Topological Properties
Globularity: 0.155671	Sterimol/B1: 2.47223	Sterimol/B2: 2.97437	Sterimol/B3: 6.68084
Sterimol/B4: 8.28238	Sterimol/L: 17.1559

Surface and Volume Properties
Accessible surface: 636.318	Positive charged surface: 343.83	Negative charged surface: 292.488	Volume: 362
Hydrophobic surface: 428.653	Hydrophilic surface: 207.665

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01185389
COMGENEX-ZINC06690125