MMsINC Database Search


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MMsINC code: MMs02707722

Type: Neutral
Formula: C₁₂H₁₁FN₂S

SMILES:

S(Cc1ccc(F)cc1)c1nc(ccn1)C

InChI:

InChI=1/C12H11FN2S/c1-9-6-7-14-12(15-9)16-8-10-2-4-11(13)5-3-10/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5339 kcal/mol

Physical Properties
Molecular Weight: 234.298 g/mol	logS: -4.28715	SlogP: 3.48282	Reactive groups: 0

Topological Properties
Globularity: 0.0676214	Sterimol/B1: 2.41254	Sterimol/B2: 3.61628	Sterimol/B3: 3.62295
Sterimol/B4: 5.64359	Sterimol/L: 15.359

Surface and Volume Properties
Accessible surface: 458.864	Positive charged surface: 266.143	Negative charged surface: 192.721	Volume: 218.125
Hydrophobic surface: 395.61	Hydrophilic surface: 63.254

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.