MMsINC Database Search


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MMsINC code: MMs00363486

Type: Neutral
Formula: C₂₃H₂₂N₃S+

SMILES:

S1c2c(NC1c1cc3[n+](CC)c(n(c3cc1)-c1ccccc1)C)cccc2

InChI:

InChI=1/C23H22N3S/c1-3-25-16(2)26(18-9-5-4-6-10-18)20-14-13-17(15-21(20)25)23-24-19-11-7-8-12-22(19)27-23/h4-15,23-24H,3H2,1-2H3/q+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1028 kcal/mol

Physical Properties
Molecular Weight: 372.516 g/mol	logS: -6.3269	SlogP: 5.82462	Reactive groups: 0

Topological Properties
Globularity: 0.0690827	Sterimol/B1: 2.54674	Sterimol/B2: 3.05366	Sterimol/B3: 4.69914
Sterimol/B4: 10.3204	Sterimol/L: 16.2385

Surface and Volume Properties
Accessible surface: 640.871	Positive charged surface: 386.795	Negative charged surface: 254.076	Volume: 370.375
Hydrophobic surface: 535.751	Hydrophilic surface: 105.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.