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MMsINC code: MMs00791972

Type: Ionized
Formula: C₁₂H₁₁N₂O₃S-

SMILES:

S(C(CC)C(=O)[O-])C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C12H12N2O3S/c1-2-9(11(16)17)18-12-13-8-6-4-3-5-7(8)10(15)14-12/h3-6,9H,2H2,1H3,(H,16,17)(H,13,14,15)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.68549 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -4.02456	SlogP: 0.6792	Reactive groups: 0

Topological Properties
Globularity: 0.0387939	Sterimol/B1: 2.30587	Sterimol/B2: 2.43422	Sterimol/B3: 4.15524
Sterimol/B4: 6.35989	Sterimol/L: 13.561

Surface and Volume Properties
Accessible surface: 449.604	Positive charged surface: 234.305	Negative charged surface: 215.299	Volume: 228.875
Hydrophobic surface: 267.321	Hydrophilic surface: 182.283

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:

MMs00791971
CHEMBRIDGE-ZINC04820011