MMsINC Database Search


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MMsINC code: MMs01085209

Type: Neutral
Formula: C₁₀H₁₁FN₂S

SMILES:

S=C(Nc1ccccc1F)NCC=C

InChI:

InChI=1/C10H11FN2S/c1-2-7-12-10(14)13-9-6-4-3-5-8(9)11/h2-6H,1,7H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2508 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -3.43604	SlogP: 2.2981	Reactive groups: 0

Topological Properties
Globularity: 0.0269072	Sterimol/B1: 2.20635	Sterimol/B2: 3.60948	Sterimol/B3: 3.6165
Sterimol/B4: 4.37821	Sterimol/L: 14.5451

Surface and Volume Properties
Accessible surface: 418.511	Positive charged surface: 224.014	Negative charged surface: 194.497	Volume: 197.125
Hydrophobic surface: 271.739	Hydrophilic surface: 146.772

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.