MMsINC Database Search


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MMsINC code: MMs02626979

Type: Neutral
Formula: C₁₇H₁₈N₃S+

SMILES:

s1[n+](c(nc1N)-c1ccccc1)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H17N3S/c1-12(2)13-8-10-15(11-9-13)20-16(19-17(18)21-20)14-6-4-3-5-7-14/h3-12,18H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.164 kcal/mol

Physical Properties
Molecular Weight: 296.418 g/mol	logS: -6.92747	SlogP: 3.7924	Reactive groups: 0

Topological Properties
Globularity: 0.0748926	Sterimol/B1: 2.3101	Sterimol/B2: 4.3386	Sterimol/B3: 5.44467
Sterimol/B4: 6.26795	Sterimol/L: 14.412

Surface and Volume Properties
Accessible surface: 529.293	Positive charged surface: 366.076	Negative charged surface: 163.217	Volume: 294
Hydrophobic surface: 351.692	Hydrophilic surface: 177.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.