MMsINC Database Search


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MMsINC code: MMs00934041

Type: Ionized
Formula: C₁₀H₁₁N₂O₄S-

SMILES:

S1C2N(C(=O)C2N)C(C(=O)[O-])=C(C1)CC(=O)C

InChI:

InChI=1/C10H12N2O4S/c1-4(13)2-5-3-17-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/p-1/t6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3667 kcal/mol

Physical Properties
Molecular Weight: 255.274 g/mol	logS: -1.57665	SlogP: -1.7881	Reactive groups: 1

Topological Properties
Globularity: 0.130082	Sterimol/B1: 2.15104	Sterimol/B2: 4.04128	Sterimol/B3: 4.62083
Sterimol/B4: 4.72385	Sterimol/L: 12.1586

Surface and Volume Properties
Accessible surface: 419.797	Positive charged surface: 192.075	Negative charged surface: 188.75	Volume: 215.875
Hydrophobic surface: 166.582	Hydrophilic surface: 253.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00934040
CHEMDIV-ZINC04317541