MMsINC Database Search


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MMsINC code: MMs01560281

Type: Neutral
Formula: C₁₉H₂₄N₄O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)CNCc2cccnc2)c(cc1)C

InChI:

InChI=1/C19H24N4O4S/c1-15-4-5-17(28(25,26)23-7-9-27-10-8-23)11-18(15)22-19(24)14-21-13-16-3-2-6-20-12-16/h2-6,11-12,21H,7-10,13-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.93 kcal/mol

Physical Properties
Molecular Weight: 404.491 g/mol	logS: -2.22918	SlogP: 1.40562	Reactive groups: 0

Topological Properties
Globularity: 0.0576446	Sterimol/B1: 2.22396	Sterimol/B2: 2.74708	Sterimol/B3: 4.96648
Sterimol/B4: 10.7163	Sterimol/L: 16.4632

Surface and Volume Properties
Accessible surface: 674.375	Positive charged surface: 481.314	Negative charged surface: 193.061	Volume: 372.125
Hydrophobic surface: 542.321	Hydrophilic surface: 132.054

Pharmacophoric Properties
Hydrogen bond donors: 2	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.