MMsINC Database Search


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MMsINC code: MMs03237851

Type: Neutral
Formula: C₂₃H₂₃N₂S+

SMILES:

S\1c2c(N(C)/C/1=C\C(=C\c1[n+](c3c(cc1)cccc3)C)\CC)cccc2

InChI:

InChI=1/C23H23N2S/c1-4-17(16-23-25(3)21-11-7-8-12-22(21)26-23)15-19-14-13-18-9-5-6-10-20(18)24(19)2/h5-16H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.282 kcal/mol

Physical Properties
Molecular Weight: 359.517 g/mol	logS: -6.24457	SlogP: 5.9004	Reactive groups: 0

Topological Properties
Globularity: 0.097218	Sterimol/B1: 2.30644	Sterimol/B2: 3.38589	Sterimol/B3: 4.74715
Sterimol/B4: 9.64974	Sterimol/L: 16.347

Surface and Volume Properties
Accessible surface: 607.045	Positive charged surface: 369.253	Negative charged surface: 231.823	Volume: 361
Hydrophobic surface: 511.25	Hydrophilic surface: 95.795

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: 1

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Ions/Tautomers related molecules: no related molecules available.