MMsINC Database Search


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MMsINC code: MMs00105200

Type: Neutral
Formula: C₁₇H₁₄N₃S₂+

SMILES:

s1c2c(nc1-c1cc([n+](c(c1)C)-c1sccn1)C)cccc2

InChI:

InChI=1/C17H14N3S2/c1-11-9-13(10-12(2)20(11)17-18-7-8-21-17)16-19-14-5-3-4-6-15(14)22-16/h3-10H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1132 kcal/mol

Physical Properties
Molecular Weight: 324.452 g/mol	logS: -5.28914	SlogP: 4.31334	Reactive groups: 0

Topological Properties
Globularity: 0.0122866	Sterimol/B1: 2.30637	Sterimol/B2: 2.88474	Sterimol/B3: 3.25931
Sterimol/B4: 7.10186	Sterimol/L: 17.7758

Surface and Volume Properties
Accessible surface: 546.086	Positive charged surface: 295.88	Negative charged surface: 250.205	Volume: 297.625
Hydrophobic surface: 502.384	Hydrophilic surface: 43.702

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.