MMsINC Database Search


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MMsINC code: MMs03585408

Type: Neutral
Formula: C₂₈H₂₆N₃S+

SMILES:

S\1c2c(N(Cc3ccccc3)/C/1=C\c1cc([n+](Cc3ccncc3)c(c1)C)C)cccc2

InChI:

InChI=1/C28H26N3S/c1-21-16-25(17-22(2)30(21)19-24-12-14-29-15-13-24)18-28-31(20-23-8-4-3-5-9-23)26-10-6-7-11-27(26)32-28/h3-18H,19-20H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=251.769 kcal/mol

Physical Properties
Molecular Weight: 436.603 g/mol	logS: -5.79797	SlogP: 6.67794	Reactive groups: 0

Topological Properties
Globularity: 0.130412	Sterimol/B1: 2.42974	Sterimol/B2: 4.74388	Sterimol/B3: 6.74486
Sterimol/B4: 6.88162	Sterimol/L: 18.2121

Surface and Volume Properties
Accessible surface: 673.312	Positive charged surface: 419.196	Negative charged surface: 254.116	Volume: 431.375
Hydrophobic surface: 597.521	Hydrophilic surface: 75.791

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.