MMsINC Database Search


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MMsINC code: MMs00043167

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1068 kcal/mol

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

Topological Properties
Globularity: 0.124741	Sterimol/B1: 2.30858	Sterimol/B2: 3.42119	Sterimol/B3: 4.68681
Sterimol/B4: 6.20053	Sterimol/L: 12.218

Surface and Volume Properties
Accessible surface: 417.268	Positive charged surface: 221.771	Negative charged surface: 195.497	Volume: 202.25
Hydrophobic surface: 201.444	Hydrophilic surface: 215.824

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.