MMsINC Database Search


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MMsINC code: MMs01726380

Type: Ionized
Formula: C₁₃H₁₂N₃O₆S-

SMILES:

S1C2N(C(=O)C2NC(=O)CC#N)C(C(=O)[O-])=C(C1)COC(=O)C

InChI:

InChI=1/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/p-1/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.385 kcal/mol

Physical Properties
Molecular Weight: 338.32 g/mol	logS: -2.51205	SlogP: -2.13292	Reactive groups: 0

Topological Properties
Globularity: 0.0981118	Sterimol/B1: 2.36186	Sterimol/B2: 3.59396	Sterimol/B3: 4.80881
Sterimol/B4: 7.36574	Sterimol/L: 16.5023

Surface and Volume Properties
Accessible surface: 561.431	Positive charged surface: 246.484	Negative charged surface: 280.32	Volume: 281.5
Hydrophobic surface: 219.859	Hydrophilic surface: 341.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01726379
FDA-ZINC03830499