MMsINC Database Search


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

MMsINC code: MMs00382433

Type: Neutral
Formula: C₂₁H₁₉NO₃S

SMILES:

s1c(-c2ccccc2)c(Cc2ccccc2)c(C(O)=O)c1NC(=O)CC

InChI:

InChI=1/C21H19NO3S/c1-2-17(23)22-20-18(21(24)25)16(13-14-9-5-3-6-10-14)19(26-20)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8108 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -5.92862	SlogP: 5.05257	Reactive groups: 0

Topological Properties
Globularity: 0.148457	Sterimol/B1: 3.31815	Sterimol/B2: 4.37519	Sterimol/B3: 5.27769
Sterimol/B4: 7.36892	Sterimol/L: 15.0425

Surface and Volume Properties
Accessible surface: 606.288	Positive charged surface: 351.05	Negative charged surface: 255.238	Volume: 344.75
Hydrophobic surface: 475.389	Hydrophilic surface: 130.899

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00382434
ASINEX-ZINC04852213