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MMsINC code: MMs01792892

Type: Ionized
Formula: C₁₆H₁₈N₃O₄S-

SMILES:

S(CCC(NC(=O)CCN1C=Nc2c(cccc2)C1=O)C(=O)[O-])C

InChI:

InChI=1/C16H19N3O4S/c1-24-9-7-13(16(22)23)18-14(20)6-8-19-10-17-12-5-3-2-4-11(12)15(19)21/h2-5,10,13H,6-9H2,1H3,(H,18,20)(H,22,23)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5894 kcal/mol

Physical Properties
Molecular Weight: 348.403 g/mol	logS: -3.48617	SlogP: 0.1801	Reactive groups: 0

Topological Properties
Globularity: 0.0691654	Sterimol/B1: 2.319	Sterimol/B2: 3.9587	Sterimol/B3: 4.14105
Sterimol/B4: 8.75688	Sterimol/L: 17.0745

Surface and Volume Properties
Accessible surface: 600.592	Positive charged surface: 336.581	Negative charged surface: 264.011	Volume: 316.875
Hydrophobic surface: 375.444	Hydrophilic surface: 225.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01792891
IBS-ZINC02130980