MMsINC Database Search


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MMsINC code: MMs01717224

Type: Neutral
Formula: C₂₄H₂₂N₃S+

SMILES:

s1c2c([n+]3c1nccc3\C=C\C=C\1/N(c3c(cccc3)C/1(C)C)C)cccc2

InChI:

InChI=1/C24H22N3S/c1-24(2)18-10-4-5-11-19(18)26(3)22(24)14-8-9-17-15-16-25-23-27(17)20-12-6-7-13-21(20)28-23/h4-16H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.609 kcal/mol

Physical Properties
Molecular Weight: 384.527 g/mol	logS: -7.01652	SlogP: 5.3597	Reactive groups: 0

Topological Properties
Globularity: 0.10981	Sterimol/B1: 2.07532	Sterimol/B2: 4.4562	Sterimol/B3: 6.14971
Sterimol/B4: 6.96625	Sterimol/L: 17.0551

Surface and Volume Properties
Accessible surface: 638.525	Positive charged surface: 383.453	Negative charged surface: 255.071	Volume: 377.875
Hydrophobic surface: 565.784	Hydrophilic surface: 72.741

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.