MMsINC Database Search


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MMsINC code: MMs00441458

Type: Neutral
Formula: C₁₇H₁₆N₄O₄S

SMILES:

S(=O)(=O)(NCc1onc(n1)-c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H16N4O4S/c1-12(22)19-14-7-9-15(10-8-14)26(23,24)18-11-16-20-17(21-25-16)13-5-3-2-4-6-13/h2-10,18H,11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7635 kcal/mol

Physical Properties
Molecular Weight: 372.405 g/mol	logS: -4.99906	SlogP: 2.4399	Reactive groups: 0

Topological Properties
Globularity: 0.0425142	Sterimol/B1: 2.78246	Sterimol/B2: 3.48405	Sterimol/B3: 4.40416
Sterimol/B4: 8.12108	Sterimol/L: 19.6173

Surface and Volume Properties
Accessible surface: 624.334	Positive charged surface: 326.281	Negative charged surface: 298.053	Volume: 324.625
Hydrophobic surface: 433.188	Hydrophilic surface: 191.146

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.