MMsINC Database Search


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MMsINC code: MMs01561281

Type: Neutral
Formula: C₁₈H₂₀FN₃S

SMILES:

S=C(Nc1cc(C)c(cc1)C)N\N=C(\CC)/c1ccc(F)cc1

InChI:

InChI=1/C18H20FN3S/c1-4-17(14-6-8-15(19)9-7-14)21-22-18(23)20-16-10-5-12(2)13(3)11-16/h5-11H,4H2,1-3H3,(H2,20,22,23)/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.136 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -6.22115	SlogP: 4.54324	Reactive groups: 0

Topological Properties
Globularity: 0.0420613	Sterimol/B1: 2.1593	Sterimol/B2: 3.00053	Sterimol/B3: 4.61584
Sterimol/B4: 7.76363	Sterimol/L: 17.1987

Surface and Volume Properties
Accessible surface: 604.154	Positive charged surface: 318.242	Negative charged surface: 285.912	Volume: 321
Hydrophobic surface: 492.386	Hydrophilic surface: 111.768

Pharmacophoric Properties
Hydrogen bond donors: 2	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.