MMsINC Database Search


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MMsINC code: MMs00649561

Type: Neutral
Formula: C₂₁H₁₃FN₂O₄S

SMILES:

s1cccc1C(Oc1cc(ccc1)\C=C\1/C(=O)N(NC/1=O)c1cc(F)ccc1)=O

InChI:

InChI=1/C21H13FN2O4S/c22-14-5-2-6-15(12-14)24-20(26)17(19(25)23-24)11-13-4-1-7-16(10-13)28-21(27)18-8-3-9-29-18/h1-12H,(H,23,25)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.919 kcal/mol

Physical Properties
Molecular Weight: 408.409 g/mol	logS: -6.41333	SlogP: 3.5678	Reactive groups: 0

Topological Properties
Globularity: 0.0329879	Sterimol/B1: 2.097	Sterimol/B2: 3.36779	Sterimol/B3: 5.57175
Sterimol/B4: 7.39356	Sterimol/L: 20.4112

Surface and Volume Properties
Accessible surface: 642.689	Positive charged surface: 293.555	Negative charged surface: 349.134	Volume: 349
Hydrophobic surface: 518.049	Hydrophilic surface: 124.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.