MMsINC Database Search


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MMsINC code: MMs00925297

Type: Neutral
Formula: C₁₉H₂₄N₄O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(ccc1)C(=O)C)c1c(n[nH]c1C)C

InChI:

InChI=1/C19H24N4O4S/c1-12-18(13(2)22-21-12)28(26,27)23-9-7-15(8-10-23)19(25)20-17-6-4-5-16(11-17)14(3)24/h4-6,11,15H,7-10H2,1-3H3,(H,20,25)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0674 kcal/mol

Physical Properties
Molecular Weight: 404.491 g/mol	logS: -2.97882	SlogP: 2.26854	Reactive groups: 0

Topological Properties
Globularity: 0.135503	Sterimol/B1: 2.14224	Sterimol/B2: 4.23338	Sterimol/B3: 5.48289
Sterimol/B4: 6.97788	Sterimol/L: 15.6886

Surface and Volume Properties
Accessible surface: 634.87	Positive charged surface: 386.424	Negative charged surface: 248.446	Volume: 364.625
Hydrophobic surface: 450.064	Hydrophilic surface: 184.806

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.