MMsINC Database Search


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MMsINC code: MMs00573768

Type: Neutral
Formula: C₁₇H₁₆N₄O₃S

SMILES:

S(=O)(=O)(Nc1n(ncc1)-c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H16N4O3S/c1-13(22)19-14-7-9-16(10-8-14)25(23,24)20-17-11-12-18-21(17)15-5-3-2-4-6-15/h2-12,20H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.681 kcal/mol

Physical Properties
Molecular Weight: 356.406 g/mol	logS: -3.72134	SlogP: 2.6315	Reactive groups: 0

Topological Properties
Globularity: 0.111617	Sterimol/B1: 2.32357	Sterimol/B2: 4.00444	Sterimol/B3: 5.85595
Sterimol/B4: 6.76341	Sterimol/L: 17.2474

Surface and Volume Properties
Accessible surface: 581.071	Positive charged surface: 305.28	Negative charged surface: 275.791	Volume: 315.375
Hydrophobic surface: 442.68	Hydrophilic surface: 138.391

Pharmacophoric Properties
Hydrogen bond donors: 2	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.