MMsINC Database Search


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

MMsINC code: MMs00934535

Type: Ionized
Formula: C₂₀H₂₂N₃O₃S+

SMILES:

s1c2c(nc1N(C(=O)Cc1ccccc1)CC[NH+](C)C)cc1OCOc1c2

InChI:

InChI=1/C20H21N3O3S/c1-22(2)8-9-23(19(24)10-14-6-4-3-5-7-14)20-21-15-11-16-17(26-13-25-16)12-18(15)27-20/h3-7,11-12H,8-10,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6871 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -4.4258	SlogP: 1.74517	Reactive groups: 0

Topological Properties
Globularity: 0.072677	Sterimol/B1: 2.53074	Sterimol/B2: 2.81268	Sterimol/B3: 4.95761
Sterimol/B4: 11.1225	Sterimol/L: 16.741

Surface and Volume Properties
Accessible surface: 656.902	Positive charged surface: 451.562	Negative charged surface: 205.34	Volume: 362.625
Hydrophobic surface: 501.335	Hydrophilic surface: 155.567

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:

MMs00934534
CHEMDIV-ZINC04359342