MMsINC Database Search


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MMsINC code: MMs01604889

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S

SMILES:

S(CC(=O)N1CC(OC(C1)C)C)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C18H23N3O2S/c1-13-10-21(11-14(2)23-13)17(22)12-24-18-19-9-16(20(18)3)15-7-5-4-6-8-15/h4-9,13-14H,10-12H2,1-3H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8484 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -4.91391	SlogP: 3.1742	Reactive groups: 0

Topological Properties
Globularity: 0.0300167	Sterimol/B1: 3.4211	Sterimol/B2: 3.64022	Sterimol/B3: 3.68628
Sterimol/B4: 5.11593	Sterimol/L: 19.8687

Surface and Volume Properties
Accessible surface: 612.879	Positive charged surface: 418.332	Negative charged surface: 194.548	Volume: 335.375
Hydrophobic surface: 478.567	Hydrophilic surface: 134.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.