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MMsINC code: MMs01886581

Type: Neutral
Formula: C₁₉H₂₃N₅O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)N\N=C/c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C19H23N5O3S/c1-16-4-6-18(7-5-16)28(26,27)24-11-9-23(10-12-24)15-19(25)22-21-14-17-3-2-8-20-13-17/h2-8,13-14H,9-12,15H2,1H3,(H,22,25)/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.294 kcal/mol

Physical Properties
Molecular Weight: 401.491 g/mol	logS: -2.74066	SlogP: 0.84662	Reactive groups: 0

Topological Properties
Globularity: 0.0379858	Sterimol/B1: 2.81763	Sterimol/B2: 3.26371	Sterimol/B3: 4.9466
Sterimol/B4: 5.97585	Sterimol/L: 21.3747

Surface and Volume Properties
Accessible surface: 668.423	Positive charged surface: 450.148	Negative charged surface: 218.275	Volume: 367.75
Hydrophobic surface: 519.805	Hydrophilic surface: 148.618

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01886582
IBS-ZINC04483022