MMsINC Database Search


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MMsINC code: MMs01210577

Type: Neutral
Formula: C₁₈H₂₅F₂N₃O₂S

SMILES:

S1C(C)C(=O)N(CCN(C(=O)NC(C)(C)C)C)C1c1ccc(F)cc1F

InChI:

InChI=1/C18H25F2N3O2S/c1-11-15(24)23(9-8-22(5)17(25)21-18(2,3)4)16(26-11)13-7-6-12(19)10-14(13)20/h6-7,10-11,16H,8-9H2,1-5H3,(H,21,25)/t11-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5506 kcal/mol

Physical Properties
Molecular Weight: 385.479 g/mol	logS: -4.25307	SlogP: 3.4627	Reactive groups: 0

Topological Properties
Globularity: 0.119609	Sterimol/B1: 2.3173	Sterimol/B2: 3.77252	Sterimol/B3: 4.72181
Sterimol/B4: 9.89774	Sterimol/L: 14.986

Surface and Volume Properties
Accessible surface: 634.695	Positive charged surface: 393.847	Negative charged surface: 240.848	Volume: 354.5
Hydrophobic surface: 487.719	Hydrophilic surface: 146.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.