MMsINC Database Search


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MMsINC code: MMs01942187

Type: Neutral
Formula: C₂₀H₁₇FN₂O₄S

SMILES:

S1\C(=C\c2ccc(F)cc2)\C(=O)N(CC(=O)NCCc2ccc(O)cc2)C1=O

InChI:

InChI=1/C20H17FN2O4S/c21-15-5-1-14(2-6-15)11-17-19(26)23(20(27)28-17)12-18(25)22-10-9-13-3-7-16(24)8-4-13/h1-8,11,24H,9-10,12H2,(H,22,25)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0693 kcal/mol

Physical Properties
Molecular Weight: 400.43 g/mol	logS: -4.91964	SlogP: 2.92647	Reactive groups: 0

Topological Properties
Globularity: 0.0413392	Sterimol/B1: 2.90245	Sterimol/B2: 4.18271	Sterimol/B3: 4.78256
Sterimol/B4: 4.91179	Sterimol/L: 21.7211

Surface and Volume Properties
Accessible surface: 663.474	Positive charged surface: 349.143	Negative charged surface: 314.331	Volume: 351.125
Hydrophobic surface: 457.056	Hydrophilic surface: 206.418

Pharmacophoric Properties
Hydrogen bond donors: 2	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.