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MMsINC code: MMs00331273

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S

SMILES:

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

InChI:

InChI=1/C18H17N3O4S/c1-10-3-4-11(17(23)24)7-14(10)19-16(22)9-26-18-20-13-6-5-12(25-2)8-15(13)21-18/h3-8H,9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5733 kcal/mol

Physical Properties
Molecular Weight: 371.417 g/mol	logS: -5.6044	SlogP: 3.30892	Reactive groups: 0

Topological Properties
Globularity: 0.0100312	Sterimol/B1: 2.06108	Sterimol/B2: 2.41854	Sterimol/B3: 3.09249
Sterimol/B4: 7.91574	Sterimol/L: 20.2828

Surface and Volume Properties
Accessible surface: 632.849	Positive charged surface: 393.297	Negative charged surface: 239.552	Volume: 331.125
Hydrophobic surface: 406.433	Hydrophilic surface: 226.416

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

MMs00331274
ASINEX-ZINC04386620