MMsINC Database Search


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MMsINC code: MMs03264360

Type: Neutral
Formula: C₂₂H₂₅N₂S+

SMILES:

S1C(C=C(C=C1C)c1ccc(N(C)C)cc1)=C1C=CC(=[N+](C)C)C=C1

InChI:

InChI=1/C22H25N2S/c1-16-14-19(17-6-10-20(11-7-17)23(2)3)15-22(25-16)18-8-12-21(13-9-18)24(4)5/h6-15H,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.155 kcal/mol

Physical Properties
Molecular Weight: 349.522 g/mol	logS: -4.96218	SlogP: 4.8798	Reactive groups: 0

Topological Properties
Globularity: 0.0357085	Sterimol/B1: 1.99247	Sterimol/B2: 3.18478	Sterimol/B3: 3.75431
Sterimol/B4: 10.4254	Sterimol/L: 18.568

Surface and Volume Properties
Accessible surface: 650.726	Positive charged surface: 464.771	Negative charged surface: 180.753	Volume: 365
Hydrophobic surface: 617.66	Hydrophilic surface: 33.066

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.