MMsINC Database Search


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MMsINC code: MMs00355209

Type: Neutral
Formula: C₁₈H₁₈N₃O₂S₂+

SMILES:

S1c2c(N(CCO)C1=[N+]=C1Sc3c(N1CCO)cccc3)cccc2

InChI:

InChI=1/C18H18N3O2S2/c22-11-9-20-13-5-1-3-7-15(13)24-17(20)19-18-21(10-12-23)14-6-2-4-8-16(14)25-18/h1-8,22-23H,9-12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.759 kcal/mol

Physical Properties
Molecular Weight: 372.493 g/mol	logS: -4.37376	SlogP: 1.9748	Reactive groups: 0

Topological Properties
Globularity: 0.117327	Sterimol/B1: 4.08738	Sterimol/B2: 4.14172	Sterimol/B3: 4.79525
Sterimol/B4: 5.26348	Sterimol/L: 17.1259

Surface and Volume Properties
Accessible surface: 589.991	Positive charged surface: 367.301	Negative charged surface: 222.69	Volume: 337.25
Hydrophobic surface: 416.177	Hydrophilic surface: 173.814

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.