MMsINC Database Search


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MMsINC code: MMs01251285

Type: Ionized
Formula: C₂₀H₂₄N₃OS+

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C20H23N3OS/c1-3-23(4-2)12-11-21-20(24)16-14-18(19-10-7-13-25-19)22-17-9-6-5-8-15(16)17/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7943 kcal/mol

Physical Properties
Molecular Weight: 354.498 g/mol	logS: -4.6652	SlogP: 2.6178	Reactive groups: 0

Topological Properties
Globularity: 0.038214	Sterimol/B1: 2.26996	Sterimol/B2: 4.39301	Sterimol/B3: 4.87721
Sterimol/B4: 8.95646	Sterimol/L: 17.3917

Surface and Volume Properties
Accessible surface: 652.002	Positive charged surface: 392.712	Negative charged surface: 254.608	Volume: 358.5
Hydrophobic surface: 536.94	Hydrophilic surface: 115.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01251284
ENAMINE-ZINC02460361