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MMsINC code: MMs01726839

Type: Ionized
Formula: C₁₂H₁₆N₃O₄S-

SMILES:

S(CCNC=N)C=1CC2N(C(=O)C2C(O)C)C=1C(=O)[O-]

InChI:

InChI=1/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/p-1/t6-,7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.394 kcal/mol

Physical Properties
Molecular Weight: 298.343 g/mol	logS: -1.87257	SlogP: -1.51073	Reactive groups: 0

Topological Properties
Globularity: 0.0563694	Sterimol/B1: 3.18172	Sterimol/B2: 3.31637	Sterimol/B3: 3.61912
Sterimol/B4: 5.20707	Sterimol/L: 16.6674

Surface and Volume Properties
Accessible surface: 514.258	Positive charged surface: 279.046	Negative charged surface: 200.565	Volume: 263.125
Hydrophobic surface: 218.815	Hydrophilic surface: 295.443

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

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:

MMs01726838
FDA-ZINC03830926