MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01641536

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1[nH]nc(c1)-c1ccc(cc1)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H21N3O2S/c1-13(2)15-8-10-17(11-9-15)25(23,24)22-19-12-18(20-21-19)16-6-4-14(3)5-7-16/h4-13H,1-3H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.599 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -6.16748	SlogP: 4.30932	Reactive groups: 0

Topological Properties
Globularity: 0.100093	Sterimol/B1: 3.35986	Sterimol/B2: 3.57694	Sterimol/B3: 4.15113
Sterimol/B4: 8.14945	Sterimol/L: 16.4921

Surface and Volume Properties
Accessible surface: 620.245	Positive charged surface: 349.911	Negative charged surface: 270.334	Volume: 337.375
Hydrophobic surface: 454.045	Hydrophilic surface: 166.2

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.