MMsINC Database Search


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

MMsINC code: MMs00233434

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

s1c2c(CCCC2)c(C(=O)N2CCCCC2)c1NC(=O)c1ccccc1

InChI:

InChI=1/C21H24N2O2S/c24-19(15-9-3-1-4-10-15)22-20-18(16-11-5-6-12-17(16)26-20)21(25)23-13-7-2-8-14-23/h1,3-4,9-10H,2,5-8,11-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0886 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.20298	SlogP: 4.50524	Reactive groups: 0

Topological Properties
Globularity: 0.0857308	Sterimol/B1: 4.05151	Sterimol/B2: 4.20014	Sterimol/B3: 6.00416
Sterimol/B4: 6.31671	Sterimol/L: 15.9358

Surface and Volume Properties
Accessible surface: 612.252	Positive charged surface: 400.465	Negative charged surface: 211.787	Volume: 357.125
Hydrophobic surface: 557.869	Hydrophilic surface: 54.383

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.