MMsINC Database Search


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MMsINC code: MMs02801746

Type: Neutral
Formula: C₁₉H₁₈N₄O₄S

SMILES:

S\1N(N=C(C(=O)NC)/C/1=N\C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C19H18N4O4S/c1-20-18(25)16-19(21-17(24)12-4-8-14(26-2)9-5-12)28-23(22-16)13-6-10-15(27-3)11-7-13/h4-11H,1-3H3,(H,20,25)/b21-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.864 kcal/mol

Physical Properties
Molecular Weight: 398.443 g/mol	logS: -5.59508	SlogP: 2.5129	Reactive groups: 0

Topological Properties
Globularity: 0.0037447	Sterimol/B1: 2.19901	Sterimol/B2: 2.37519	Sterimol/B3: 2.37563
Sterimol/B4: 10.0221	Sterimol/L: 22.0469

Surface and Volume Properties
Accessible surface: 672.53	Positive charged surface: 455.742	Negative charged surface: 216.788	Volume: 358.375
Hydrophobic surface: 550.356	Hydrophilic surface: 122.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.