MMsINC Database Search


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MMsINC code: MMs02744358

Type: Neutral
Formula: C₂₁H₁₆N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)CN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C21H16N4O5S/c26-19(13-25-20(27)16-5-1-2-6-17(16)21(25)28)23-14-8-10-15(11-9-14)31(29,30)24-18-7-3-4-12-22-18/h1-12H,13H2,(H,22,24)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3401 kcal/mol

Physical Properties
Molecular Weight: 436.448 g/mol	logS: -4.64612	SlogP: 2.1171	Reactive groups: 0

Topological Properties
Globularity: 0.0535447	Sterimol/B1: 3.70678	Sterimol/B2: 4.21502	Sterimol/B3: 4.74103
Sterimol/B4: 5.2423	Sterimol/L: 19.9923

Surface and Volume Properties
Accessible surface: 676.452	Positive charged surface: 362.843	Negative charged surface: 313.609	Volume: 372
Hydrophobic surface: 462.734	Hydrophilic surface: 213.718

Pharmacophoric Properties
Hydrogen bond donors: 2	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.