MMsINC Database Search


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MMsINC code: MMs01430249

Type: Ionized
Formula: C₁₃H₁₃N₄O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)c1nccnc1)C

InChI:

InChI=1/C13H14N4O3S/c1-9(17-13(18)12-8-15-6-7-16-12)10-2-4-11(5-3-10)21(14,19)20/h2-9H,1H3,(H3,14,17,18,19,20)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0437 kcal/mol

Physical Properties
Molecular Weight: 305.338 g/mol	logS: -1.51376	SlogP: 1.0347	Reactive groups: 0

Topological Properties
Globularity: 0.0841045	Sterimol/B1: 2.16199	Sterimol/B2: 2.39923	Sterimol/B3: 4.97586
Sterimol/B4: 7.0713	Sterimol/L: 15.9836

Surface and Volume Properties
Accessible surface: 522.162	Positive charged surface: 296.9	Negative charged surface: 225.262	Volume: 266.25
Hydrophobic surface: 325.499	Hydrophilic surface: 196.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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

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Parent related molecule:

MMs01430248
ENAMINE-ZINC03418159