MMsINC Database Search


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MMsINC code: MMs02978107

Type: Neutral
Formula: C₂₅H₁₇FN₂OS₂

SMILES:

S1\C(=C\c2c3c(n(c2)Cc2ccccc2)cccc3)\C(=O)N(c2ccccc2F)C1=S

InChI:

InChI=1/C25H17FN2OS2/c26-20-11-5-7-13-22(20)28-24(29)23(31-25(28)30)14-18-16-27(15-17-8-2-1-3-9-17)21-12-6-4-10-19(18)21/h1-14,16H,15H2/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.363 kcal/mol

Physical Properties
Molecular Weight: 444.554 g/mol	logS: -8.3086	SlogP: 6.5009	Reactive groups: 0

Topological Properties
Globularity: 0.131743	Sterimol/B1: 2.49119	Sterimol/B2: 4.14519	Sterimol/B3: 5.21998
Sterimol/B4: 9.5102	Sterimol/L: 16.2095

Surface and Volume Properties
Accessible surface: 684.662	Positive charged surface: 311.845	Negative charged surface: 367.594	Volume: 403
Hydrophobic surface: 548.074	Hydrophilic surface: 136.588

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: 0

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Ions/Tautomers related molecules: no related molecules available.