MMsINC Database Search


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MMsINC code: MMs02811734

Type: Ionized
Formula: C₉H₉N₂O₃S-

SMILES:

SCC(NC(=O)c1cccnc1)C(=O)[O-]

InChI:

InChI=1/C9H10N2O3S/c12-8(6-2-1-3-10-4-6)11-7(5-15)9(13)14/h1-4,7,15H,5H2,(H,11,12)(H,13,14)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0924 kcal/mol

Physical Properties
Molecular Weight: 225.248 g/mol	logS: -1.51762	SlogP: -1.1403	Reactive groups: 1

Topological Properties
Globularity: 0.0753733	Sterimol/B1: 2.76536	Sterimol/B2: 3.58882	Sterimol/B3: 3.92211
Sterimol/B4: 4.70257	Sterimol/L: 12.5592

Surface and Volume Properties
Accessible surface: 406.848	Positive charged surface: 212.231	Negative charged surface: 194.617	Volume: 194.125
Hydrophobic surface: 215.377	Hydrophilic surface: 191.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02811733
PUBCHEM-ZINC01477259