MMsINC Database Search


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MMsINC code: MMs02647887

Type: Neutral
Formula: C₁₅H₁₃F₂NO₄S

SMILES:

S(=O)(=O)(NCC1Oc2c(OC1)cccc2)c1ccc(F)cc1F

InChI:

InChI=1/C15H13F2NO4S/c16-10-5-6-15(12(17)7-10)23(19,20)18-8-11-9-21-13-3-1-2-4-14(13)22-11/h1-7,11,18H,8-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.962 kcal/mol

Physical Properties
Molecular Weight: 341.334 g/mol	logS: -3.85676	SlogP: 2.0831	Reactive groups: 0

Topological Properties
Globularity: 0.0339572	Sterimol/B1: 2.61659	Sterimol/B2: 4.03616	Sterimol/B3: 4.11226
Sterimol/B4: 4.82675	Sterimol/L: 16.8044

Surface and Volume Properties
Accessible surface: 538.366	Positive charged surface: 274.267	Negative charged surface: 264.1	Volume: 275.625
Hydrophobic surface: 439.402	Hydrophilic surface: 98.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.