MMsINC Database Search


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MMsINC code: MMs00254423

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

S(CC(=O)Nc1cc(ccc1C)C(O)=O)c1[nH]c2c(n1)cc(OCC)cc2

InChI:

InChI=1/C19H19N3O4S/c1-3-26-13-6-7-14-16(9-13)22-19(21-14)27-10-17(23)20-15-8-12(18(24)25)5-4-11(15)2/h4-9H,3,10H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3127 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -5.93161	SlogP: 3.69902	Reactive groups: 0

Topological Properties
Globularity: 0.0108473	Sterimol/B1: 2.49497	Sterimol/B2: 3.41202	Sterimol/B3: 3.42663
Sterimol/B4: 6.41948	Sterimol/L: 21.7936

Surface and Volume Properties
Accessible surface: 672.888	Positive charged surface: 410.352	Negative charged surface: 262.536	Volume: 350.125
Hydrophobic surface: 422.506	Hydrophilic surface: 250.382

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00254424
ASINEX-ZINC01430223