MMsINC Database Search


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

MMsINC code: MMs00921076

Type: Neutral
Formula: C₁₈H₁₇N₃OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C)c1[nH]cc(n1)-c1ccccc1

InChI:

InChI=1/C18H17N3OS/c1-13-6-5-9-15(10-13)20-17(22)12-23-18-19-11-16(21-18)14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1781 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -6.47777	SlogP: 4.11592	Reactive groups: 0

Topological Properties
Globularity: 0.0130325	Sterimol/B1: 2.32633	Sterimol/B2: 3.09817	Sterimol/B3: 3.66316
Sterimol/B4: 7.14132	Sterimol/L: 19.1872

Surface and Volume Properties
Accessible surface: 597.394	Positive charged surface: 343.852	Negative charged surface: 253.542	Volume: 313.25
Hydrophobic surface: 453.339	Hydrophilic surface: 144.055

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.