MMsINC Database Search


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MMsINC code: MMs02588238

Type: Neutral
Formula: C₁₇H₁₂FNO₄S₂

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(F)cc2)\C(=O)N(C(C(O)=O)C)C1=S

InChI:

InChI=1/C17H12FNO4S2/c1-9(16(21)22)19-15(20)14(25-17(19)24)8-12-6-7-13(23-12)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,21,22)/b14-8-/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9053 kcal/mol

Physical Properties
Molecular Weight: 377.416 g/mol	logS: -7.00273	SlogP: 3.76	Reactive groups: 0

Topological Properties
Globularity: 0.0311786	Sterimol/B1: 2.35435	Sterimol/B2: 4.29807	Sterimol/B3: 5.01783
Sterimol/B4: 6.2259	Sterimol/L: 17.1105

Surface and Volume Properties
Accessible surface: 576.538	Positive charged surface: 259.518	Negative charged surface: 317.02	Volume: 312.625
Hydrophobic surface: 364.014	Hydrophilic surface: 212.524

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02588239
OTAVA-ZINC05032421