MMsINC Database Search


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MMsINC code: MMs00563025

Type: Ionized
Formula: C₁₆H₁₆N₃O₄S-

SMILES:

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

InChI:

InChI=1/C16H17N3O4S/c1-3-12-9(2)17-16(19-14(12)21)24-8-13(20)18-11-6-4-10(5-7-11)15(22)23/h4-7H,3,8H2,1-2H3,(H,18,20)(H,22,23)(H,17,19,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.05 kcal/mol

Physical Properties
Molecular Weight: 346.387 g/mol	logS: -4.77905	SlogP: 0.8916	Reactive groups: 0

Topological Properties
Globularity: 0.0421144	Sterimol/B1: 2.47429	Sterimol/B2: 2.76196	Sterimol/B3: 4.61996
Sterimol/B4: 5.58295	Sterimol/L: 19.7528

Surface and Volume Properties
Accessible surface: 593.755	Positive charged surface: 318.8	Negative charged surface: 274.955	Volume: 309.625
Hydrophobic surface: 334.694	Hydrophilic surface: 259.061

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

search links for this molecule:

Parent related molecule:

MMs00563024
CHEMBLOCK-ZINC04621077