MMsINC Database Search


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MMsINC code: MMs01316697

Type: Neutral
Formula: C₁₉H₂₀N₄O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1cc2[nH]ncc2cc1

InChI:

InChI=1/C19H20N4O4S/c1-13-2-3-14(10-18(13)28(25,26)23-6-8-27-9-7-23)19(24)21-16-5-4-15-12-20-22-17(15)11-16/h2-5,10-12H,6-9H2,1H3,(H,20,22)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.505 kcal/mol

Physical Properties
Molecular Weight: 400.459 g/mol	logS: -4.0031	SlogP: 2.14452	Reactive groups: 0

Topological Properties
Globularity: 0.0247451	Sterimol/B1: 2.56893	Sterimol/B2: 3.15135	Sterimol/B3: 4.03835
Sterimol/B4: 7.26423	Sterimol/L: 19.6849

Surface and Volume Properties
Accessible surface: 622.783	Positive charged surface: 393.231	Negative charged surface: 224.251	Volume: 351
Hydrophobic surface: 459.122	Hydrophilic surface: 163.661

Pharmacophoric Properties
Hydrogen bond donors: 3	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.