MMsINC Database Search


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MMsINC code: MMs01625777

Type: Neutral
Formula: C₂₀H₁₇FN₂O₄S

SMILES:

S1\C(=C\c2ccccc2F)\C(=O)N(CCNC(=O)c2cc(OC)ccc2)C1=O

InChI:

InChI=1/C20H17FN2O4S/c1-27-15-7-4-6-14(11-15)18(24)22-9-10-23-19(25)17(28-20(23)26)12-13-5-2-3-8-16(13)21/h2-8,11-12H,9-10H2,1H3,(H,22,24)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5123 kcal/mol

Physical Properties
Molecular Weight: 400.43 g/mol	logS: -5.2705	SlogP: 3.3006	Reactive groups: 0

Topological Properties
Globularity: 0.0336158	Sterimol/B1: 2.35766	Sterimol/B2: 3.62921	Sterimol/B3: 5.18664
Sterimol/B4: 5.39865	Sterimol/L: 22.1012

Surface and Volume Properties
Accessible surface: 650.977	Positive charged surface: 360.201	Negative charged surface: 290.776	Volume: 351.125
Hydrophobic surface: 494.63	Hydrophilic surface: 156.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.