MMsINC Database Search


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MMsINC code: MMs02349915

Type: Ionized
Formula: C₂₁H₂₅N₂OS₂+

SMILES:

S1c2c(N(c3c1cccc3)C(=O)CSCC[NH+]1CCCCC1)cccc2

InChI:

InChI=1/C21H24N2OS2/c24-21(16-25-15-14-22-12-6-1-7-13-22)23-17-8-2-4-10-19(17)26-20-11-5-3-9-18(20)23/h2-5,8-11H,1,6-7,12-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.346 kcal/mol

Physical Properties
Molecular Weight: 385.576 g/mol	logS: -5.52842	SlogP: 3.6179	Reactive groups: 0

Topological Properties
Globularity: 0.0753385	Sterimol/B1: 2.57053	Sterimol/B2: 4.22285	Sterimol/B3: 4.53429
Sterimol/B4: 9.84131	Sterimol/L: 16.6267

Surface and Volume Properties
Accessible surface: 664.76	Positive charged surface: 426.936	Negative charged surface: 237.823	Volume: 376.75
Hydrophobic surface: 553.071	Hydrophilic surface: 111.689

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02349914
NCID-ZINC01726196