MMsINC Database Search


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MMsINC code: MMs02976122

Type: Neutral
Formula: C₂₁H₁₅FN₂O₃S₂

SMILES:

S1\C(=C\c2c3c(n(c2)Cc2ccccc2F)cccc3)\C(=O)N(CC(O)=O)C1=S

InChI:

InChI=1/C21H15FN2O3S2/c22-16-7-3-1-5-13(16)10-23-11-14(15-6-2-4-8-17(15)23)9-18-20(27)24(12-19(25)26)21(28)29-18/h1-9,11H,10,12H2,(H,25,26)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7042 kcal/mol

Physical Properties
Molecular Weight: 426.492 g/mol	logS: -6.48058	SlogP: 4.3809	Reactive groups: 0

Topological Properties
Globularity: 0.109741	Sterimol/B1: 3.42382	Sterimol/B2: 3.94032	Sterimol/B3: 4.17311
Sterimol/B4: 8.61935	Sterimol/L: 16.6277

Surface and Volume Properties
Accessible surface: 637.023	Positive charged surface: 296.521	Negative charged surface: 335.263	Volume: 368.625
Hydrophobic surface: 397.902	Hydrophilic surface: 239.121

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

MMs02976123
PUBCHEM-ZINC02990943