MMsINC Database Search


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MMsINC code: MMs01387455

Type: Ionized
Formula: C₂₃H₂₂N₃OS₂+

SMILES:

s1c(ccc1C(=O)N1CC[NH+](CC1)Cc1ccccc1)-c1sc2c(n1)cccc2

InChI:

InChI=1/C23H21N3OS2/c27-23(26-14-12-25(13-15-26)16-17-6-2-1-3-7-17)21-11-10-20(28-21)22-24-18-8-4-5-9-19(18)29-22/h1-11H,12-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8606 kcal/mol

Physical Properties
Molecular Weight: 420.581 g/mol	logS: -6.3615	SlogP: 3.8321	Reactive groups: 0

Topological Properties
Globularity: 0.0353143	Sterimol/B1: 3.3195	Sterimol/B2: 3.42099	Sterimol/B3: 4.25338
Sterimol/B4: 6.9891	Sterimol/L: 22.0714

Surface and Volume Properties
Accessible surface: 710.536	Positive charged surface: 415.633	Negative charged surface: 294.903	Volume: 400.25
Hydrophobic surface: 628.658	Hydrophilic surface: 81.878

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01387454
ENAMINE-ZINC03347752