MMsINC Database Search


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MMsINC code: MMs01948058

Type: Neutral
Formula: C₁₉H₂₂N₄O₄S

SMILES:

S1CCN2C1=Nc1c(n(c3c1cc(OC)cc3)CC(=O)NCCCOC)C2=O

InChI:

InChI=1/C19H22N4O4S/c1-26-8-3-6-20-15(24)11-23-14-5-4-12(27-2)10-13(14)16-17(23)18(25)22-7-9-28-19(22)21-16/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.844 kcal/mol

Physical Properties
Molecular Weight: 402.475 g/mol	logS: -4.18633	SlogP: 2.2591	Reactive groups: 0

Topological Properties
Globularity: 0.0476172	Sterimol/B1: 2.59362	Sterimol/B2: 4.35328	Sterimol/B3: 7.12634
Sterimol/B4: 8.08614	Sterimol/L: 17.599

Surface and Volume Properties
Accessible surface: 678.935	Positive charged surface: 501.228	Negative charged surface: 172.757	Volume: 364.875
Hydrophobic surface: 518.82	Hydrophilic surface: 160.115

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

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Ions/Tautomers related molecules: no related molecules available.