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MMsINC code: MMs00338005

Type: Neutral
Formula: C₁₅H₁₅N₃O₄S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(O)=O)C=1NC(=O)C(C)=C(N=1)C

InChI:

InChI=1/C15H15N3O4S/c1-8-9(2)16-15(18-13(8)20)23-7-12(19)17-11-5-3-10(4-6-11)14(21)22/h3-6H,7H2,1-2H3,(H,17,19)(H,21,22)(H,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0238 kcal/mol

Physical Properties
Molecular Weight: 333.368 g/mol	logS: -4.00338	SlogP: 1.8362	Reactive groups: 0

Topological Properties
Globularity: 0.0125205	Sterimol/B1: 2.77141	Sterimol/B2: 2.88967	Sterimol/B3: 3.9431
Sterimol/B4: 4.43854	Sterimol/L: 19.3399

Surface and Volume Properties
Accessible surface: 575.514	Positive charged surface: 334.109	Negative charged surface: 241.405	Volume: 290.125
Hydrophobic surface: 314.473	Hydrophilic surface: 261.041

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00338006
ASINEX-ZINC04454040