MMsINC Database Search


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MMsINC code: MMs00343372

Type: Neutral
Formula: C₁₄H₁₅FN₂OS

SMILES:

s1cccc1C(=O)NCCNCc1cc(F)ccc1

InChI:

InChI=1/C14H15FN2OS/c15-12-4-1-3-11(9-12)10-16-6-7-17-14(18)13-5-2-8-19-13/h1-5,8-9,16H,6-7,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7216 kcal/mol

Physical Properties
Molecular Weight: 278.351 g/mol	logS: -3.1675	SlogP: 2.6732	Reactive groups: 0

Topological Properties
Globularity: 0.0424607	Sterimol/B1: 2.4541	Sterimol/B2: 3.36707	Sterimol/B3: 4.03422
Sterimol/B4: 5.07059	Sterimol/L: 18.3142

Surface and Volume Properties
Accessible surface: 535.679	Positive charged surface: 288.451	Negative charged surface: 247.228	Volume: 258.75
Hydrophobic surface: 465.951	Hydrophilic surface: 69.728

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

MMs00343373
ASINEX-ZINC04498143