MMsINC Database Search


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MMsINC code: MMs00211227

Type: Ionized
Formula: C₂₀H₂₇N₂O₃S+

SMILES:

S(=O)(=O)(N(CC(O)C[NH+]1CCCC1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O3S/c1-17-9-11-20(12-10-17)26(24,25)22(18-7-3-2-4-8-18)16-19(23)15-21-13-5-6-14-21/h2-4,7-12,19,23H,5-6,13-16H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5483 kcal/mol

Physical Properties
Molecular Weight: 375.513 g/mol	logS: -3.81956	SlogP: 1.22992	Reactive groups: 0

Topological Properties
Globularity: 0.0865426	Sterimol/B1: 2.48692	Sterimol/B2: 3.18171	Sterimol/B3: 5.4448
Sterimol/B4: 9.34089	Sterimol/L: 17.0735

Surface and Volume Properties
Accessible surface: 641.477	Positive charged surface: 426.233	Negative charged surface: 215.244	Volume: 371.5
Hydrophobic surface: 548.238	Hydrophilic surface: 93.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00211226
ASINEX-ZINC00895891