MMsINC Database Search


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MMsINC code: MMs00204153

Type: Neutral
Formula: C₁₉H₁₈N₆O₂S₂

SMILES:

s1cccc1CN(S(=O)(=O)c1cc(C)c(-n2nnnc2)cc1)Cc1cccnc1

InChI:

InChI=1/C19H18N6O2S2/c1-15-10-18(6-7-19(15)25-14-21-22-23-25)29(26,27)24(13-17-5-3-9-28-17)12-16-4-2-8-20-11-16/h2-11,14H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5621 kcal/mol

Physical Properties
Molecular Weight: 426.525 g/mol	logS: -3.21169	SlogP: 3.35112	Reactive groups: 0

Topological Properties
Globularity: 0.109885	Sterimol/B1: 2.90387	Sterimol/B2: 4.79238	Sterimol/B3: 5.06613
Sterimol/B4: 5.80915	Sterimol/L: 17.6186

Surface and Volume Properties
Accessible surface: 604.029	Positive charged surface: 318.108	Negative charged surface: 252.874	Volume: 373.75
Hydrophobic surface: 487.778	Hydrophilic surface: 116.251

Pharmacophoric Properties
Hydrogen bond donors: 0	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.