MMsINC Database Search


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MMsINC code: MMs01315691

Type: Neutral
Formula: C₂₁H₂₁F₂N₃OS

SMILES:

S(C(F)F)c1ccc(NC(=O)\C(=C\c2ccc(N(CC)CC)cc2)\C#N)cc1

InChI:

InChI=1/C21H21F2N3OS/c1-3-26(4-2)18-9-5-15(6-10-18)13-16(14-24)20(27)25-17-7-11-19(12-8-17)28-21(22)23/h5-13,21H,3-4H2,1-2H3,(H,25,27)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.853 kcal/mol

Physical Properties
Molecular Weight: 401.481 g/mol	logS: -5.93475	SlogP: 5.81308	Reactive groups: 0

Topological Properties
Globularity: 0.0158763	Sterimol/B1: 2.2326	Sterimol/B2: 2.28125	Sterimol/B3: 3.80073
Sterimol/B4: 6.58536	Sterimol/L: 20.8083

Surface and Volume Properties
Accessible surface: 672.656	Positive charged surface: 363.066	Negative charged surface: 309.59	Volume: 372.625
Hydrophobic surface: 410.393	Hydrophilic surface: 262.263

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.