MMsINC Database Search


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MMsINC code: MMs01296591

Type: Neutral
Formula: C₂₆H₂₄N₃S+

SMILES:

s1c2c([n+](C)c1C=C1C=C(N(Cc3cccnc3)C(=C1)C)C)c1c(cc2)cccc1

InChI:

InChI=1/C26H24N3S/c1-18-13-21(14-19(2)29(18)17-20-7-6-12-27-16-20)15-25-28(3)26-23-9-5-4-8-22(23)10-11-24(26)30-25/h4-16H,17H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.167 kcal/mol

Physical Properties
Molecular Weight: 410.565 g/mol	logS: -5.85223	SlogP: 6.6064	Reactive groups: 0

Topological Properties
Globularity: 0.0810892	Sterimol/B1: 2.46566	Sterimol/B2: 4.25001	Sterimol/B3: 5.69949
Sterimol/B4: 7.86845	Sterimol/L: 17.807

Surface and Volume Properties
Accessible surface: 663.639	Positive charged surface: 394.615	Negative charged surface: 253.014	Volume: 406.75
Hydrophobic surface: 606.545	Hydrophilic surface: 57.094

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.