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MMsINC code: MMs00343386

Type: Neutral
Formula: C₁₄H₁₅FN₂OS

SMILES:

s1cccc1CNCCNC(=O)c1ccccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1821 kcal/mol

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

Topological Properties
Globularity: 0.0236288	Sterimol/B1: 2.55251	Sterimol/B2: 3.38965	Sterimol/B3: 3.81137
Sterimol/B4: 5.57903	Sterimol/L: 18.2739

Surface and Volume Properties
Accessible surface: 528.379	Positive charged surface: 291.001	Negative charged surface: 237.378	Volume: 258.375
Hydrophobic surface: 465.521	Hydrophilic surface: 62.858

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

MMs00343387
ASINEX-ZINC04498157