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MMsINC code: MMs00176456

Type: Neutral
Formula: C₁₈H₁₅N₃O₄S

SMILES:

s1cc(nc1Nc1cc(O)c(cc1)C(O)=O)-c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H15N3O4S/c1-10(22)19-12-4-2-11(3-5-12)15-9-26-18(21-15)20-13-6-7-14(17(24)25)16(23)8-13/h2-9,23H,1H3,(H,19,22)(H,20,21)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.922 kcal/mol

Physical Properties
Molecular Weight: 369.401 g/mol	logS: -4.68865	SlogP: 3.9159	Reactive groups: 0

Topological Properties
Globularity: 0.0145679	Sterimol/B1: 2.90429	Sterimol/B2: 3.40168	Sterimol/B3: 3.81623
Sterimol/B4: 4.18917	Sterimol/L: 21.5722

Surface and Volume Properties
Accessible surface: 612.335	Positive charged surface: 348.985	Negative charged surface: 263.35	Volume: 323.75
Hydrophobic surface: 385.585	Hydrophilic surface: 226.75

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00176457
ASINEX-ZINC00813386