MMsINC Database Search


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MMsINC code: MMs02191389

Type: Neutral
Formula: C₁₇H₁₄FN₂S+

SMILES:

S1CCn2cc([n+](c12)-c1ccccc1)-c1ccc(F)cc1

InChI:

InChI=1/C17H14FN2S/c18-14-8-6-13(7-9-14)16-12-19-10-11-21-17(19)20(16)15-4-2-1-3-5-15/h1-9,12H,10-11H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.577 kcal/mol

Physical Properties
Molecular Weight: 297.377 g/mol	logS: -6.03873	SlogP: 3.943	Reactive groups: 0

Topological Properties
Globularity: 0.0939127	Sterimol/B1: 2.35681	Sterimol/B2: 3.39769	Sterimol/B3: 3.56258
Sterimol/B4: 9.31225	Sterimol/L: 13.3787

Surface and Volume Properties
Accessible surface: 506.438	Positive charged surface: 308.846	Negative charged surface: 197.592	Volume: 277.25
Hydrophobic surface: 429.765	Hydrophilic surface: 76.673

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