MMsINC Database Search


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MMsINC code: MMs02609842

Type: Neutral
Formula: C₂₀H₁₆N₆O₃S

SMILES:

S(=O)(=O)(NC(=O)n1nc(c(c1)-c1ncncc1)-c1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C20H16N6O3S/c1-14-2-4-16(5-3-14)30(28,29)25-20(27)26-12-17(18-8-11-22-13-23-18)19(24-26)15-6-9-21-10-7-15/h2-13H,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6806 kcal/mol

Physical Properties
Molecular Weight: 420.453 g/mol	logS: -4.89941	SlogP: 2.65712	Reactive groups: 0

Topological Properties
Globularity: 0.0886143	Sterimol/B1: 2.41817	Sterimol/B2: 5.41258	Sterimol/B3: 6.77365
Sterimol/B4: 7.16986	Sterimol/L: 17.4442

Surface and Volume Properties
Accessible surface: 665.731	Positive charged surface: 399.853	Negative charged surface: 265.879	Volume: 363
Hydrophobic surface: 461.088	Hydrophilic surface: 204.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.