MMsINC Database Search


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

MMsINC code: MMs01005064

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(CC(=O)N(Cc1onc(n1)-c1ccc(cc1)C)C(C)C)c1ccccc1

InChI:

InChI=1/C21H23N3O2S/c1-15(2)24(20(25)14-27-18-7-5-4-6-8-18)13-19-22-21(23-26-19)17-11-9-16(3)10-12-17/h4-12,15H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.678 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -7.16795	SlogP: 4.84072	Reactive groups: 0

Topological Properties
Globularity: 0.0607028	Sterimol/B1: 3.42286	Sterimol/B2: 3.49019	Sterimol/B3: 4.3596
Sterimol/B4: 8.78394	Sterimol/L: 19.0219

Surface and Volume Properties
Accessible surface: 671.135	Positive charged surface: 380.076	Negative charged surface: 291.06	Volume: 371.375
Hydrophobic surface: 534.586	Hydrophilic surface: 136.549

Pharmacophoric Properties
Hydrogen bond donors: 0	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.