MMsINC Database Search


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MMsINC code: MMs01053855

Type: Neutral
Formula: C₁₈H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(N(C)C)c(cc1)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C18H20N4O2S/c1-14-5-6-15(13-18(14)21(2)3)20-25(23,24)17-9-7-16(8-10-17)22-12-4-11-19-22/h4-13,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.225 kcal/mol

Physical Properties
Molecular Weight: 356.45 g/mol	logS: -3.28851	SlogP: 3.04752	Reactive groups: 0

Topological Properties
Globularity: 0.199757	Sterimol/B1: 2.515	Sterimol/B2: 3.28216	Sterimol/B3: 6.06166
Sterimol/B4: 7.7248	Sterimol/L: 15.0172

Surface and Volume Properties
Accessible surface: 595.228	Positive charged surface: 376.289	Negative charged surface: 218.939	Volume: 335
Hydrophobic surface: 482.092	Hydrophilic surface: 113.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.