MMsINC Database Search


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MMsINC code: MMs03206352

Type: Neutral
Formula: C₂₇H₂₅N₂S+

SMILES:

S\1c2c(N(CC)/C/1=C\C=C\c1c3c([n+](cc1)CC)cccc3)c1c(cc2)cccc1

InChI:

InChI=1/C27H25N2S/c1-3-28-19-18-21(22-12-7-8-14-24(22)28)11-9-15-26-29(4-2)27-23-13-6-5-10-20(23)16-17-25(27)30-26/h5-19H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=241.63 kcal/mol

Physical Properties
Molecular Weight: 409.577 g/mol	logS: -8.09178	SlogP: 7.0536	Reactive groups: 0

Topological Properties
Globularity: 0.018226	Sterimol/B1: 2.15632	Sterimol/B2: 2.28464	Sterimol/B3: 3.71699
Sterimol/B4: 8.39592	Sterimol/L: 18.74

Surface and Volume Properties
Accessible surface: 673.54	Positive charged surface: 378.311	Negative charged surface: 280.005	Volume: 410
Hydrophobic surface: 552.188	Hydrophilic surface: 121.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.