MMsINC Database Search


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MMsINC code: MMs00111095

Type: Neutral
Formula: C₁₂H₁₀N₂O₃S

SMILES:

s1ccnc1NC(=O)c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C12H10N2O3S/c1-8(15)17-10-4-2-9(3-5-10)11(16)14-12-13-6-7-18-12/h2-7H,1H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8002 kcal/mol

Physical Properties
Molecular Weight: 262.289 g/mol	logS: -3.17976	SlogP: 2.3207	Reactive groups: 0

Topological Properties
Globularity: 0.0147778	Sterimol/B1: 2.82686	Sterimol/B2: 3.02176	Sterimol/B3: 3.21504
Sterimol/B4: 4.33998	Sterimol/L: 16.6849

Surface and Volume Properties
Accessible surface: 470.364	Positive charged surface: 257.793	Negative charged surface: 212.571	Volume: 227.125
Hydrophobic surface: 358.471	Hydrophilic surface: 111.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.