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MMsINC code: MMs00410225

Type: Ionized
Formula: C₁₅H₁₄N₃O₄S-

SMILES:

S(CC(=O)Nc1cc(ccc1)C(=O)[O-])C=1NC(=O)C=C(N=1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.4008 kcal/mol

Physical Properties
Molecular Weight: 332.36 g/mol	logS: -4.44865	SlogP: 0.5015	Reactive groups: 0

Topological Properties
Globularity: 0.070501	Sterimol/B1: 2.45158	Sterimol/B2: 2.71515	Sterimol/B3: 5.41326
Sterimol/B4: 7.10162	Sterimol/L: 17.4741

Surface and Volume Properties
Accessible surface: 569.019	Positive charged surface: 294.678	Negative charged surface: 274.34	Volume: 293.125
Hydrophobic surface: 294.636	Hydrophilic surface: 274.383

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00410224
ASINEX-ZINC04945272