MMsINC Database Search


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MMsINC code: MMs00112555

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(OC)ccc1OC

InChI:

InChI=1/C14H16N2O4S/c1-19-12-5-6-13(20-2)14(8-12)21(17,18)16-10-11-4-3-7-15-9-11/h3-9,16H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3398 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -1.83338	SlogP: 1.8437	Reactive groups: 0

Topological Properties
Globularity: 0.129511	Sterimol/B1: 2.99294	Sterimol/B2: 3.30214	Sterimol/B3: 5.78428
Sterimol/B4: 6.10965	Sterimol/L: 16.1563

Surface and Volume Properties
Accessible surface: 531.64	Positive charged surface: 361.207	Negative charged surface: 170.433	Volume: 275.125
Hydrophobic surface: 423.517	Hydrophilic surface: 108.123

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.