MMsINC Database Search


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MMsINC code: MMs01854879

Type: Neutral
Formula: C₂₁H₁₈N₄O₂S₂

SMILES:

s1cccc1S(=O)(=O)N1c2nc3c(nc2N(C1)Cc1ccc(cc1)C)cccc3

InChI:

InChI=1/C21H18N4O2S2/c1-15-8-10-16(11-9-15)13-24-14-25(29(26,27)19-7-4-12-28-19)21-20(24)22-17-5-2-3-6-18(17)23-21/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.144 kcal/mol

Physical Properties
Molecular Weight: 422.533 g/mol	logS: -5.0326	SlogP: 4.43912	Reactive groups: 0

Topological Properties
Globularity: 0.107366	Sterimol/B1: 3.71701	Sterimol/B2: 4.19039	Sterimol/B3: 4.86134
Sterimol/B4: 7.96064	Sterimol/L: 16.0059

Surface and Volume Properties
Accessible surface: 645.656	Positive charged surface: 331.518	Negative charged surface: 314.138	Volume: 373.375
Hydrophobic surface: 542.177	Hydrophilic surface: 103.479

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.