MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00408475

Type: Neutral
Formula: C₁₉H₂₀N₄O₄S

SMILES:

S(=O)(=O)(N(Cc1onc(n1)-c1ccccc1)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H20N4O4S/c1-3-23(13-18-21-19(22-27-18)15-7-5-4-6-8-15)28(25,26)17-11-9-16(10-12-17)20-14(2)24/h4-12H,3,13H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1978 kcal/mol

Physical Properties
Molecular Weight: 400.459 g/mol	logS: -5.40185	SlogP: 3.1722	Reactive groups: 0

Topological Properties
Globularity: 0.0378588	Sterimol/B1: 2.55708	Sterimol/B2: 3.15175	Sterimol/B3: 4.58489
Sterimol/B4: 8.59611	Sterimol/L: 20.2264

Surface and Volume Properties
Accessible surface: 654.064	Positive charged surface: 361.229	Negative charged surface: 292.835	Volume: 359.25
Hydrophobic surface: 481.741	Hydrophilic surface: 172.323

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.