MMsINC Database Search


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MMsINC code: MMs00329649

Type: Ionized
Formula: C₁₃H₁₄N₂O₆S-2

SMILES:

S1C2N(C(=O)C2NC(=O)CCCC(=O)[O-])C(C(=O)[O-])=C(C1)C

InChI:

InChI=1/C13H16N2O6S/c1-6-5-22-12-9(11(19)15(12)10(6)13(20)21)14-7(16)3-2-4-8(17)18/h9,12H,2-5H2,1H3,(H,14,16)(H,17,18)(H,20,21)/p-2/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4065 kcal/mol

Physical Properties
Molecular Weight: 326.329 g/mol	logS: -2.06649	SlogP: -2.6696	Reactive groups: 0

Topological Properties
Globularity: 0.0442057	Sterimol/B1: 2.91551	Sterimol/B2: 3.42626	Sterimol/B3: 4.02743
Sterimol/B4: 4.96281	Sterimol/L: 16.7007

Surface and Volume Properties
Accessible surface: 535.991	Positive charged surface: 232.844	Negative charged surface: 274.723	Volume: 272.5
Hydrophobic surface: 230.135	Hydrophilic surface: 305.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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

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Parent related molecule:

MMs00329648
ASINEX-ZINC04384946