MMsINC Database Search


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MMsINC code: MMs01648077

Type: Neutral
Formula: C₁₄H₁₃FN₂S

SMILES:

S=C(Nc1cc(ccc1)C)Nc1cc(F)ccc1

InChI:

InChI=1/C14H13FN2S/c1-10-4-2-6-12(8-10)16-14(18)17-13-7-3-5-11(15)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)=107.622 kcal/mol

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

Topological Properties
Globularity: 0.07806	Sterimol/B1: 2.13037	Sterimol/B2: 2.95751	Sterimol/B3: 4.48079
Sterimol/B4: 6.56952	Sterimol/L: 14.4025

Surface and Volume Properties
Accessible surface: 479.923	Positive charged surface: 257.229	Negative charged surface: 222.694	Volume: 244.5
Hydrophobic surface: 398.228	Hydrophilic surface: 81.695

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.