MMsINC Database Search


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

MMsINC code: MMs01044401

Type: Neutral
Formula: C₂₁H₂₁NO₄S

SMILES:

S(C(c1c2c([nH]c1C(OC)=O)cccc2)c1ccccc1)CC(OCC)=O

InChI:

InChI=1/C21H21NO4S/c1-3-26-17(23)13-27-20(14-9-5-4-6-10-14)18-15-11-7-8-12-16(15)22-19(18)21(24)25-2/h4-12,20,22H,3,13H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7215 kcal/mol

Physical Properties
Molecular Weight: 383.468 g/mol	logS: -5.67815	SlogP: 4.4357	Reactive groups: 1

Topological Properties
Globularity: 0.247674	Sterimol/B1: 2.8831	Sterimol/B2: 5.28305	Sterimol/B3: 7.10575
Sterimol/B4: 7.6548	Sterimol/L: 16.3427

Surface and Volume Properties
Accessible surface: 657.832	Positive charged surface: 430.559	Negative charged surface: 224.65	Volume: 363.625
Hydrophobic surface: 524.333	Hydrophilic surface: 133.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.