MMsINC Database Search


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MMsINC code: MMs02108681

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Cc1nc(nc(NC(C)C)c1)-c1cccnc1)c1ccccc1

InChI:

InChI=1/C19H20N4O2S/c1-14(2)21-18-11-16(13-26(24,25)17-8-4-3-5-9-17)22-19(23-18)15-7-6-10-20-12-15/h3-12,14H,13H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6661 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -4.53891	SlogP: 3.5992	Reactive groups: 0

Topological Properties
Globularity: 0.0391081	Sterimol/B1: 2.41763	Sterimol/B2: 2.45584	Sterimol/B3: 4.03854
Sterimol/B4: 11.9152	Sterimol/L: 16.6949

Surface and Volume Properties
Accessible surface: 638.894	Positive charged surface: 398.593	Negative charged surface: 234.371	Volume: 346.875
Hydrophobic surface: 492.01	Hydrophilic surface: 146.884

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.