MMsINC Database Search


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MMsINC code: MMs00707223

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S

SMILES:

S\1\C(=C\c2cc(n(c2C)-c2ccc(cc2)C(O)=O)C)\C(=O)N/C/1=N\C(=O)C

InChI:

InChI=1/C19H17N3O4S/c1-10-8-14(9-16-17(24)21-19(27-16)20-12(3)23)11(2)22(10)15-6-4-13(5-7-15)18(25)26/h4-9H,1-3H3,(H,25,26)(H,20,21,23,24)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4132 kcal/mol

Physical Properties
Molecular Weight: 383.428 g/mol	logS: -4.33737	SlogP: 2.89874	Reactive groups: 0

Topological Properties
Globularity: 0.040093	Sterimol/B1: 2.16336	Sterimol/B2: 3.33706	Sterimol/B3: 3.5602
Sterimol/B4: 6.95861	Sterimol/L: 20.8326

Surface and Volume Properties
Accessible surface: 630.132	Positive charged surface: 357.286	Negative charged surface: 272.846	Volume: 342.5
Hydrophobic surface: 379.235	Hydrophilic surface: 250.897

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

MMs00707224
CHEMBRIDGE-ZINC02323698