MMsINC Database Search


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MMsINC code: MMs00393631

Type: Neutral
Formula: C₁₈H₂₁FN₂O₄S

SMILES:

S(CCC1(NC(C2C1C(=O)N(C)C2=O)c1ccc(F)cc1)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)10-4-6-11(19)7-5-10/h4-7,12-14,20H,8-9H2,1-3H3/t12-,13+,14+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4803 kcal/mol

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

Topological Properties
Globularity: 0.250581	Sterimol/B1: 2.36109	Sterimol/B2: 3.10086	Sterimol/B3: 6.30814
Sterimol/B4: 10.6158	Sterimol/L: 13.3618

Surface and Volume Properties
Accessible surface: 610.48	Positive charged surface: 367.964	Negative charged surface: 242.517	Volume: 337.5
Hydrophobic surface: 474.831	Hydrophilic surface: 135.649

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.