MMsINC Database Search


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MMsINC code: MMs02078431

Type: Neutral
Formula: C₁₃H₁₅FN₂OS

SMILES:

S\1c2cc(F)ccc2N(CCC)/C/1=N/C(=O)CC

InChI:

InChI=1/C13H15FN2OS/c1-3-7-16-10-6-5-9(14)8-11(10)18-13(16)15-12(17)4-2/h5-6,8H,3-4,7H2,1-2H3/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9473 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -3.62664	SlogP: 3.4404	Reactive groups: 0

Topological Properties
Globularity: 0.040532	Sterimol/B1: 2.06379	Sterimol/B2: 2.42067	Sterimol/B3: 3.04186
Sterimol/B4: 9.23778	Sterimol/L: 14.4118

Surface and Volume Properties
Accessible surface: 491.563	Positive charged surface: 298.008	Negative charged surface: 193.556	Volume: 246.125
Hydrophobic surface: 372.28	Hydrophilic surface: 119.283

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.