MMsINC Database Search


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

MMsINC code: MMs01816072

Type: Neutral
Formula: C₂₁H₁₇NS

SMILES:

S1c2c(NC(=CC1c1ccccc1)c1ccccc1)cccc2

InChI:

InChI=1/C21H17NS/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)23-20-14-8-7-13-18(20)22-19/h1-15,21-22H/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.209 kcal/mol

Physical Properties
Molecular Weight: 315.44 g/mol	logS: -6.45875	SlogP: 6.0821	Reactive groups: 0

Topological Properties
Globularity: 0.0853031	Sterimol/B1: 3.35822	Sterimol/B2: 3.70241	Sterimol/B3: 6.57231
Sterimol/B4: 7.11671	Sterimol/L: 13.9451

Surface and Volume Properties
Accessible surface: 562.689	Positive charged surface: 299.024	Negative charged surface: 263.665	Volume: 316.5
Hydrophobic surface: 512.111	Hydrophilic surface: 50.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.