MMsINC Database Search


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MMsINC code: MMs00043168

Type: Neutral
Formula: C₁₀H₁₀N₂O₃S

SMILES:

S1c2c(NC(=O)C1CC(=O)NO)cccc2

InChI:

InChI=1/C10H10N2O3S/c13-9(12-15)5-8-10(14)11-6-3-1-2-4-7(6)16-8/h1-4,8,15H,5H2,(H,11,14)(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1376 kcal/mol

Physical Properties
Molecular Weight: 238.267 g/mol	logS: -2.72108	SlogP: 0.9949	Reactive groups: 0

Topological Properties
Globularity: 0.124771	Sterimol/B1: 2.30945	Sterimol/B2: 3.42118	Sterimol/B3: 4.68563
Sterimol/B4: 6.20046	Sterimol/L: 12.2127

Surface and Volume Properties
Accessible surface: 416.321	Positive charged surface: 221.305	Negative charged surface: 195.017	Volume: 201.875
Hydrophobic surface: 202.457	Hydrophilic surface: 213.864

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.