MMsINC Database Search


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MMsINC code: MMs00270851

Type: Ionized
Formula: C₂₀H₂₅N₄O₃S+

SMILES:

s1cccc1C(=O)N1CC[NH+](CC1)CCNC(=O)C(=O)NCc1ccccc1

InChI:

InChI=1/C20H24N4O3S/c25-18(19(26)22-15-16-5-2-1-3-6-16)21-8-9-23-10-12-24(13-11-23)20(27)17-7-4-14-28-17/h1-7,14H,8-13,15H2,(H,21,25)(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5861 kcal/mol

Physical Properties
Molecular Weight: 401.511 g/mol	logS: -3.36707	SlogP: -0.2122	Reactive groups: 0

Topological Properties
Globularity: 0.0459432	Sterimol/B1: 3.02934	Sterimol/B2: 3.48191	Sterimol/B3: 4.99225
Sterimol/B4: 6.78547	Sterimol/L: 20.2706

Surface and Volume Properties
Accessible surface: 710.069	Positive charged surface: 452.414	Negative charged surface: 257.655	Volume: 386.75
Hydrophobic surface: 547.52	Hydrophilic surface: 162.549

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00270850
ASINEX-ZINC02397328