MMsINC Database Search


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

MMsINC code: MMs01821287

Type: Neutral
Formula: C₂₃H₂₂N₂S

SMILES:

S(C)c1nc(nc-2c1C1(CCCC1)Cc1c-2cccc1)-c1ccccc1

InChI:

InChI=1/C23H22N2S/c1-26-22-19-20(24-21(25-22)16-9-3-2-4-10-16)18-12-6-5-11-17(18)15-23(19)13-7-8-14-23/h2-6,9-12H,7-8,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.691 kcal/mol

Physical Properties
Molecular Weight: 358.509 g/mol	logS: -9.19243	SlogP: 5.90037	Reactive groups: 0

Topological Properties
Globularity: 0.0624086	Sterimol/B1: 2.55843	Sterimol/B2: 3.11507	Sterimol/B3: 4.20604
Sterimol/B4: 10.8445	Sterimol/L: 14.5578

Surface and Volume Properties
Accessible surface: 583.393	Positive charged surface: 346.354	Negative charged surface: 229.138	Volume: 353.5
Hydrophobic surface: 546.91	Hydrophilic surface: 36.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.