MMsINC Database Search


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MMsINC code: MMs00064053

Type: Neutral
Formula: C₁₄H₁₃FN₂S

SMILES:

S=C(Nc1ccc(cc1)C)Nc1ccc(F)cc1

InChI:

InChI=1/C14H13FN2S/c1-10-2-6-12(7-3-10)16-14(18)17-13-8-4-11(15)5-9-13/h2-9H,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.207 kcal/mol

Physical Properties
Molecular Weight: 260.336 g/mol	logS: -5.23759	SlogP: 3.94302	Reactive groups: 0

Topological Properties
Globularity: 0.047835	Sterimol/B1: 2.75542	Sterimol/B2: 2.88021	Sterimol/B3: 3.14195
Sterimol/B4: 4.74372	Sterimol/L: 15.6022

Surface and Volume Properties
Accessible surface: 480.802	Positive charged surface: 260.979	Negative charged surface: 219.824	Volume: 244.5
Hydrophobic surface: 398.282	Hydrophilic surface: 82.52

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.