MMsINC Database Search


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MMsINC code: MMs01341904

Type: Neutral
Formula: C₁₅H₂₃FN₂S

SMILES:

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

InChI:

InChI=1/C15H23FN2S/c1-11(2)9-18(10-12(3)4)15(19)17-14-7-5-13(16)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5205 kcal/mol

Physical Properties
Molecular Weight: 282.427 g/mol	logS: -4.53226	SlogP: 4.1365	Reactive groups: 0

Topological Properties
Globularity: 0.139341	Sterimol/B1: 2.17621	Sterimol/B2: 3.02108	Sterimol/B3: 4.377
Sterimol/B4: 8.80918	Sterimol/L: 14.124

Surface and Volume Properties
Accessible surface: 514.209	Positive charged surface: 320.294	Negative charged surface: 193.915	Volume: 286
Hydrophobic surface: 411.321	Hydrophilic surface: 102.888

Pharmacophoric Properties
Hydrogen bond donors: 1	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.