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MMsINC code: MMs01802893

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S

SMILES:

S1\C(=C\c2ccccc2OCCC)\C(=O)N=C1N1CCN(CC1)C

InChI:

InChI=1/C18H23N3O2S/c1-3-12-23-15-7-5-4-6-14(15)13-16-17(22)19-18(24-16)21-10-8-20(2)9-11-21/h4-7,13H,3,8-12H2,1-2H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3475 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -3.70553	SlogP: 2.6931	Reactive groups: 0

Topological Properties
Globularity: 0.0298373	Sterimol/B1: 2.5536	Sterimol/B2: 3.35962	Sterimol/B3: 3.54634
Sterimol/B4: 8.35418	Sterimol/L: 19.2394

Surface and Volume Properties
Accessible surface: 623.603	Positive charged surface: 464.739	Negative charged surface: 158.864	Volume: 335.25
Hydrophobic surface: 494.957	Hydrophilic surface: 128.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01802894
IBS-ZINC02207265