MMsINC Database Search


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MMsINC code: MMs01678797

Type: Neutral
Formula: C₁₈H₁₈N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)\C=C\c1ncccc1)c1c(n[nH]c1C)C

InChI:

InChI=1/C18H18N4O2S/c1-13-18(14(2)21-20-13)25(23,24)22-17-8-5-6-15(12-17)9-10-16-7-3-4-11-19-16/h3-12,22H,1-2H3,(H,20,21)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9356 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -3.2516	SlogP: 3.39274	Reactive groups: 0

Topological Properties
Globularity: 0.0928665	Sterimol/B1: 2.45896	Sterimol/B2: 3.79896	Sterimol/B3: 4.73576
Sterimol/B4: 8.00722	Sterimol/L: 16.4715

Surface and Volume Properties
Accessible surface: 584.081	Positive charged surface: 337.388	Negative charged surface: 246.693	Volume: 325.75
Hydrophobic surface: 437.741	Hydrophilic surface: 146.34

Pharmacophoric Properties
Hydrogen bond donors: 3	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.