MMsINC Database Search


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MMsINC code: MMs01997920

Type: Neutral
Formula: C₂₁H₁₆N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C=2Oc3c(cccc3)C(=O)C=2)cc
1

InChI:

InChI=1/C21H16N4O5S/c1-13-10-11-22-21(23-13)25-31(28,29)15-8-6-14(7-9-15)24-20(27)19-12-17(26)16-4-2-3-5-18(16)30-19/h2-12H,1H3,(H,24,27)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1132 kcal/mol

Physical Properties
Molecular Weight: 436.448 g/mol	logS: -6.25685	SlogP: 2.68352	Reactive groups: 1

Topological Properties
Globularity: 0.0294017	Sterimol/B1: 2.45472	Sterimol/B2: 2.79875	Sterimol/B3: 5.11415
Sterimol/B4: 8.22561	Sterimol/L: 20.417

Surface and Volume Properties
Accessible surface: 682.256	Positive charged surface: 375.122	Negative charged surface: 307.134	Volume: 370.875
Hydrophobic surface: 485.832	Hydrophilic surface: 196.424

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.