MMsINC Database Search


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MMsINC code: MMs01883265

Type: Neutral
Formula: C₁₈H₁₆N₄O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(C)c1N)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C18H16N4O2S/c1-11-7-9-12(10-8-11)25(23,24)16-15-18(22(2)17(16)19)21-14-6-4-3-5-13(14)20-15/h3-10H,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.506 kcal/mol

Physical Properties
Molecular Weight: 352.418 g/mol	logS: -5.01702	SlogP: 3.20412	Reactive groups: 0

Topological Properties
Globularity: 0.113446	Sterimol/B1: 2.21818	Sterimol/B2: 3.47685	Sterimol/B3: 6.16212
Sterimol/B4: 7.73783	Sterimol/L: 15.3149

Surface and Volume Properties
Accessible surface: 579.199	Positive charged surface: 336.363	Negative charged surface: 242.836	Volume: 317.875
Hydrophobic surface: 455.664	Hydrophilic surface: 123.535

Pharmacophoric Properties
Hydrogen bond donors: 1	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.