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MMsINC code: MMs03948362

Type: Neutral
Formula: C₁₁H₁₃N₃O₃S

SMILES:

S(N=Nc1ccccc1)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C11H13N3O3S/c1-8(15)12-10(11(16)17)7-18-14-13-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,15)(H,16,17)/b14-13+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0446 kcal/mol

Physical Properties
Molecular Weight: 267.309 g/mol	logS: -2.73339	SlogP: 2.0078	Reactive groups: 0

Topological Properties
Globularity: 0.0980069	Sterimol/B1: 2.32849	Sterimol/B2: 2.66472	Sterimol/B3: 4.40278
Sterimol/B4: 7.10824	Sterimol/L: 14.3424

Surface and Volume Properties
Accessible surface: 473.237	Positive charged surface: 242.929	Negative charged surface: 230.307	Volume: 238
Hydrophobic surface: 352.257	Hydrophilic surface: 120.98

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03948363
TOSLAB-ZINC03764925