MMsINC Database Search


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MMsINC code: MMs01720993

Type: Ionized
Formula: C₂₀H₂₃N₄OS+

SMILES:

s1cc(nc1-c1ccccc1OC)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H22N4OS/c1-25-18-7-3-2-6-17(18)20-22-16(15-26-20)14-23-10-12-24(13-11-23)19-8-4-5-9-21-19/h2-9,15H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2893 kcal/mol

Physical Properties
Molecular Weight: 367.497 g/mol	logS: -3.91424	SlogP: 2.3852	Reactive groups: 0

Topological Properties
Globularity: 0.133948	Sterimol/B1: 2.53196	Sterimol/B2: 3.35835	Sterimol/B3: 7.24392
Sterimol/B4: 7.53024	Sterimol/L: 16.9283

Surface and Volume Properties
Accessible surface: 649.81	Positive charged surface: 466.428	Negative charged surface: 183.382	Volume: 361.625
Hydrophobic surface: 606.439	Hydrophilic surface: 43.371

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01720992
ENAMINE-ZINC07016501