MMsINC Database Search


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MMsINC code: MMs02998408

Type: Neutral
Formula: C₁₆H₁₈N₄O₄S

SMILES:

S(CC(=O)N\N=C\c1ccccc1OC)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C16H18N4O4S/c1-22-12-7-5-4-6-11(12)9-17-20-13(21)10-25-16-18-14(23-2)8-15(19-16)24-3/h4-9H,10H2,1-3H3,(H,20,21)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5987 kcal/mol

Physical Properties
Molecular Weight: 362.41 g/mol	logS: -4.86425	SlogP: 1.7448	Reactive groups: 0

Topological Properties
Globularity: 0.00549384	Sterimol/B1: 2.13121	Sterimol/B2: 2.37696	Sterimol/B3: 2.37722
Sterimol/B4: 8.94718	Sterimol/L: 19.5956

Surface and Volume Properties
Accessible surface: 641.037	Positive charged surface: 465.72	Negative charged surface: 175.317	Volume: 332
Hydrophobic surface: 470.941	Hydrophilic surface: 170.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.