MMsINC Database Search


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MMsINC code: MMs01678547

Type: Neutral
Formula: C₁₉H₂₈N₄O₃S

SMILES:

S(=O)(=O)(N(C)C)c1c(n(nc1C)CC(=O)Nc1ccccc1C(CC)C)C

InChI:

InChI=1/C19H28N4O3S/c1-7-13(2)16-10-8-9-11-17(16)20-18(24)12-23-15(4)19(14(3)21-23)27(25,26)22(5)6/h8-11,13H,7,12H2,1-6H3,(H,20,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0511 kcal/mol

Physical Properties
Molecular Weight: 392.524 g/mol	logS: -3.95783	SlogP: 3.16884	Reactive groups: 0

Topological Properties
Globularity: 0.0938242	Sterimol/B1: 2.05858	Sterimol/B2: 4.32158	Sterimol/B3: 4.84808
Sterimol/B4: 8.43474	Sterimol/L: 17.4336

Surface and Volume Properties
Accessible surface: 666.896	Positive charged surface: 448.761	Negative charged surface: 218.134	Volume: 376.5
Hydrophobic surface: 535.249	Hydrophilic surface: 131.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.