MMsINC Database Search


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MMsINC code: MMs00717265

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S1\C(=C\c2ccccc2OCCC)\C(=O)N=C1N1CCC(CC1)C

InChI:

InChI=1/C19H24N2O2S/c1-3-12-23-16-7-5-4-6-15(16)13-17-18(22)20-19(24-17)21-10-8-14(2)9-11-21/h4-7,13-14H,3,8-12H2,1-2H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4438 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -4.92817	SlogP: 4.1776	Reactive groups: 0

Topological Properties
Globularity: 0.0306714	Sterimol/B1: 2.55384	Sterimol/B2: 3.38004	Sterimol/B3: 3.56225
Sterimol/B4: 8.36565	Sterimol/L: 19.2571

Surface and Volume Properties
Accessible surface: 628.001	Positive charged surface: 438.646	Negative charged surface: 189.355	Volume: 339.5
Hydrophobic surface: 482.045	Hydrophilic surface: 145.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.