MMsINC Database Search


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MMsINC code: MMs00393670

Type: Neutral
Formula: C₁₈H₂₁FN₂O₄S

SMILES:

S(CCC1(NC(C2C1C(=O)N(C)C2=O)c1ccccc1F)C(OC)=O)C

InChI:

InChI=1/C18H21FN2O4S/c1-21-15(22)12-13(16(21)23)18(8-9-26-3,17(24)25-2)20-14(12)10-6-4-5-7-11(10)19/h4-7,12-14,20H,8-9H2,1-3H3/t12-,13-,14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4225 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -3.28671	SlogP: 1.4614	Reactive groups: 0

Topological Properties
Globularity: 0.301894	Sterimol/B1: 2.12329	Sterimol/B2: 3.39547	Sterimol/B3: 5.78802
Sterimol/B4: 8.73552	Sterimol/L: 14.0789

Surface and Volume Properties
Accessible surface: 587.936	Positive charged surface: 375.004	Negative charged surface: 212.932	Volume: 337.375
Hydrophobic surface: 473.424	Hydrophilic surface: 114.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.