MMsINC Database Search


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MMsINC code: MMs02100915

Type: Neutral
Formula: C₁₇H₁₀F₃NO₃S

SMILES:

S1\C(=C\c2ccccc2Oc2cc(ccc2)C(F)(F)F)\C(=O)NC1=O

InChI:

InChI=1/C17H10F3NO3S/c18-17(19,20)11-5-3-6-12(9-11)24-13-7-2-1-4-10(13)8-14-15(22)21-16(23)25-14/h1-9H,(H,21,22,23)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.513 kcal/mol

Physical Properties
Molecular Weight: 365.331 g/mol	logS: -5.92992	SlogP: 5.1331	Reactive groups: 0

Topological Properties
Globularity: 0.101363	Sterimol/B1: 2.29678	Sterimol/B2: 3.28858	Sterimol/B3: 4.57924
Sterimol/B4: 7.42821	Sterimol/L: 16.0446

Surface and Volume Properties
Accessible surface: 554.536	Positive charged surface: 227.399	Negative charged surface: 327.137	Volume: 291
Hydrophobic surface: 286.81	Hydrophilic surface: 267.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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.