MMsINC Database Search


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

MMsINC code: MMs02317563

Type: Neutral
Formula: C₂₁H₁₅NS

SMILES:

S1c2c3c(ccc2N(c2c1c1c(cc2)cccc1)C)cccc3

InChI:

InChI=1/C21H15NS/c1-22-18-12-10-14-6-2-4-8-16(14)20(18)23-21-17-9-5-3-7-15(17)11-13-19(21)22/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.99 kcal/mol

Physical Properties
Molecular Weight: 313.424 g/mol	logS: -7.49596	SlogP: 6.2255	Reactive groups: 0

Topological Properties
Globularity: 0.0172605	Sterimol/B1: 2.09973	Sterimol/B2: 2.197	Sterimol/B3: 3.16966
Sterimol/B4: 8.47471	Sterimol/L: 15.2447

Surface and Volume Properties
Accessible surface: 518.498	Positive charged surface: 283.605	Negative charged surface: 214.085	Volume: 301.875
Hydrophobic surface: 498.889	Hydrophilic surface: 19.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.