MMsINC Database Search


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

MMsINC code: MMs00717609

Type: Neutral
Formula: C₂₁H₂₁NO₃S

SMILES:

S1\C(=C\c2ccc(OCc3ccccc3)cc2)\C(=O)N(CCCC)C1=O

InChI:

InChI=1/C21H21NO3S/c1-2-3-13-22-20(23)19(26-21(22)24)14-16-9-11-18(12-10-16)25-15-17-7-5-4-6-8-17/h4-12,14H,2-3,13,15H2,1H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4538 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -5.84715	SlogP: 5.3684	Reactive groups: 0

Topological Properties
Globularity: 0.029605	Sterimol/B1: 2.40272	Sterimol/B2: 3.7791	Sterimol/B3: 4.63647
Sterimol/B4: 5.38859	Sterimol/L: 22.6976

Surface and Volume Properties
Accessible surface: 660.565	Positive charged surface: 377.039	Negative charged surface: 283.527	Volume: 354.5
Hydrophobic surface: 521.493	Hydrophilic surface: 139.072

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.