MMsINC Database Search


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MMsINC code: MMs00062348

Type: Ionized
Formula: C₁₁H₁₁N₄O₂S-

SMILES:

Sc1nnnn1CC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C11H12N4O2S/c16-10(17)6-9(8-4-2-1-3-5-8)7-15-11(18)12-13-14-15/h1-5,9H,6-7H2,(H,16,17)(H,12,14,18)/p-1/t9-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1638 kcal/mol

Physical Properties
Molecular Weight: 263.301 g/mol	logS: -2.69133	SlogP: 0.152	Reactive groups: 0

Topological Properties
Globularity: 0.227397	Sterimol/B1: 2.73768	Sterimol/B2: 3.61027	Sterimol/B3: 4.08046
Sterimol/B4: 6.12973	Sterimol/L: 12.8933

Surface and Volume Properties
Accessible surface: 462.812	Positive charged surface: 192.055	Negative charged surface: 236.157	Volume: 231.125
Hydrophobic surface: 277.534	Hydrophilic surface: 185.278

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

MMs00062347
ASINEX-ZINC00039087