MMsINC Database Search


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MMsINC code: MMs02549108

Type: Ionized
Formula: C₁₁H₉N₂O₃S-

SMILES:

S(CC(=O)[O-])C=1NC(=O)c2cc(ccc2N=1)C

InChI:

InChI=1/C11H10N2O3S/c1-6-2-3-8-7(4-6)10(16)13-11(12-8)17-5-9(14)15/h2-4H,5H2,1H3,(H,14,15)(H,12,13,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.025 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -3.9695	SlogP: 0.20902	Reactive groups: 0

Topological Properties
Globularity: 0.0190373	Sterimol/B1: 2.94669	Sterimol/B2: 2.95918	Sterimol/B3: 3.59641
Sterimol/B4: 5.38387	Sterimol/L: 14.4701

Surface and Volume Properties
Accessible surface: 445.41	Positive charged surface: 218.523	Negative charged surface: 226.887	Volume: 215.375
Hydrophobic surface: 236.64	Hydrophilic surface: 208.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs02549107
OAKWOOD-ZINC04243800