MMsINC Database Search


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MMsINC code: MMs02441676

Type: Neutral
Formula: C₁₇H₁₅S₂+

SMILES:

[S+]1(C=C(SC=C1c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C17H15S2/c1-19-13-16(14-8-4-2-5-9-14)18-12-17(19)15-10-6-3-7-11-15/h2-13H,1H3/q+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7054 kcal/mol

Physical Properties
Molecular Weight: 283.439 g/mol	logS: -5.20909	SlogP: 4.9785	Reactive groups: 0

Topological Properties
Globularity: 0.0896497	Sterimol/B1: 2.27093	Sterimol/B2: 2.47186	Sterimol/B3: 5.35619
Sterimol/B4: 5.84692	Sterimol/L: 16.4638

Surface and Volume Properties
Accessible surface: 523.39	Positive charged surface: 280.932	Negative charged surface: 242.458	Volume: 277.625
Hydrophobic surface: 451.772	Hydrophilic surface: 71.618

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