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MMsINC code: MMs00791971

Type: Neutral
Formula: C₁₂H₁₂N₂O₃S

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)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8235 kcal/mol

Physical Properties
Molecular Weight: 264.305 g/mol	logS: -3.76411	SlogP: 2.0139	Reactive groups: 0

Topological Properties
Globularity: 0.0996094	Sterimol/B1: 2.41646	Sterimol/B2: 4.27615	Sterimol/B3: 4.71868
Sterimol/B4: 5.49671	Sterimol/L: 13.9363

Surface and Volume Properties
Accessible surface: 454.686	Positive charged surface: 266.585	Negative charged surface: 188.101	Volume: 233
Hydrophobic surface: 254.021	Hydrophilic surface: 200.665

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00791972
CHEMBRIDGE-ZINC04820011