MMsINC Database Search


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

MMsINC code: MMs00279010

Type: Ionized
Formula: C₂₁H₂₉N₂O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CCCOc1cc(OC)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O4S/c1-18-7-9-21(10-8-18)28(24,25)23-14-12-22(13-15-23)11-4-16-27-20-6-3-5-19(17-20)26-2/h3,5-10,17H,4,11-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7858 kcal/mol

Physical Properties
Molecular Weight: 405.539 g/mol	logS: -3.89157	SlogP: 1.36192	Reactive groups: 0

Topological Properties
Globularity: 0.0699504	Sterimol/B1: 2.12143	Sterimol/B2: 3.88373	Sterimol/B3: 4.21735
Sterimol/B4: 9.35747	Sterimol/L: 19.6253

Surface and Volume Properties
Accessible surface: 689.491	Positive charged surface: 490.439	Negative charged surface: 199.053	Volume: 393.5
Hydrophobic surface: 591.704	Hydrophilic surface: 97.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00279009
ASINEX-ZINC02838604