MMsINC Database Search


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MMsINC code: MMs02674166

Type: Neutral
Formula: C₉H₁₁FN₂S

SMILES:

S=C(Nc1ccccc1F)NCC

InChI:

InChI=1/C9H11FN2S/c1-2-11-9(13)12-8-6-4-3-5-7(8)10/h3-6H,2H2,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8089 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -3.26702	SlogP: 2.132	Reactive groups: 0

Topological Properties
Globularity: 0.0331762	Sterimol/B1: 2.59391	Sterimol/B2: 3.12241	Sterimol/B3: 3.93618
Sterimol/B4: 3.98488	Sterimol/L: 13.4841

Surface and Volume Properties
Accessible surface: 397.292	Positive charged surface: 232.25	Negative charged surface: 165.041	Volume: 185
Hydrophobic surface: 285.408	Hydrophilic surface: 111.884

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.