MMsINC Database Search


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MMsINC code: MMs00683766

Type: Neutral
Formula: C₂₁H₁₇FN₂OS₂

SMILES:

S1\C(=C\c2c3c(n(c2)Cc2ccc(F)cc2)cccc3)\C(=O)N(CC)C1=S

InChI:

InChI=1/C21H17FN2OS2/c1-2-24-20(25)19(27-21(24)26)11-15-13-23(18-6-4-3-5-17(15)18)12-14-7-9-16(22)10-8-14/h3-11,13H,2,12H2,1H3/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3584 kcal/mol

Physical Properties
Molecular Weight: 396.51 g/mol	logS: -6.81195	SlogP: 5.3162	Reactive groups: 0

Topological Properties
Globularity: 0.0595905	Sterimol/B1: 3.24195	Sterimol/B2: 4.26014	Sterimol/B3: 5.56222
Sterimol/B4: 6.84387	Sterimol/L: 16.6082

Surface and Volume Properties
Accessible surface: 629.815	Positive charged surface: 298.659	Negative charged surface: 324.9	Volume: 359.5
Hydrophobic surface: 461.703	Hydrophilic surface: 168.112

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.