MMsINC Database Search


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MMsINC code: MMs03757741

Type: Neutral
Formula: C₂₀H₂₁N₄OS+

SMILES:

S(Cc1[nH]c2[n+](c1)cccc2)C1=Nc2c(cccc2)C(=O)N1CCCC

InChI:

InChI=1/C20H20N4OS/c1-2-3-12-24-19(25)16-8-4-5-9-17(16)22-20(24)26-14-15-13-23-11-7-6-10-18(23)21-15/h4-11,13H,2-3,12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2065 kcal/mol

Physical Properties
Molecular Weight: 365.481 g/mol	logS: -6.29634	SlogP: 4.1966	Reactive groups: 0

Topological Properties
Globularity: 0.0653134	Sterimol/B1: 2.50098	Sterimol/B2: 2.97588	Sterimol/B3: 4.6279
Sterimol/B4: 11.5498	Sterimol/L: 17.3422

Surface and Volume Properties
Accessible surface: 645.327	Positive charged surface: 442.852	Negative charged surface: 202.474	Volume: 350.875
Hydrophobic surface: 495.802	Hydrophilic surface: 149.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.