MMsINC Database Search


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MMsINC code: MMs03017018

Type: Ionized
Formula: C₉H₁₂N₂O₂S

SMILES:

S(=O)([O-])(=[NH])c1cc2c(CC[NH2+]C2)cc1

InChI:

InChI=1/C9H11N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H-,10,12,13)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3651 kcal/mol

Physical Properties
Molecular Weight: 212.273 g/mol	logS: -1.53586	SlogP: -0.45593	Reactive groups: 0

Topological Properties
Globularity: 0.0763415	Sterimol/B1: 2.8687	Sterimol/B2: 2.90055	Sterimol/B3: 3.29553
Sterimol/B4: 5.38356	Sterimol/L: 11.9394

Surface and Volume Properties
Accessible surface: 392.035	Positive charged surface: 233.947	Negative charged surface: 158.087	Volume: 187.5
Hydrophobic surface: 232.631	Hydrophilic surface: 159.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03017017
PUBCHEM-ZINC03581288