MMsINC Database Search


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MMsINC code: MMs01329111

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

s1c2c(nc1COC(=O)CNC(=O)c1ccc(OCC)cc1)cccc2

InChI:

InChI=1/C19H18N2O4S/c1-2-24-14-9-7-13(8-10-14)19(23)20-11-18(22)25-12-17-21-15-5-3-4-6-16(15)26-17/h3-10H,2,11-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8901 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -4.6016	SlogP: 3.4346	Reactive groups: 1

Topological Properties
Globularity: 0.0186451	Sterimol/B1: 2.55254	Sterimol/B2: 3.90898	Sterimol/B3: 4.05171
Sterimol/B4: 6.21773	Sterimol/L: 23.1121

Surface and Volume Properties
Accessible surface: 667.627	Positive charged surface: 389.273	Negative charged surface: 278.355	Volume: 336.625
Hydrophobic surface: 520.379	Hydrophilic surface: 147.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.