MMsINC Database Search


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MMsINC code: MMs00070508

Type: Neutral
Formula: C₁₀H₁₀FNO₂S

SMILES:

S1CC(NC1c1cc(F)ccc1)C(O)=O

InChI:

InChI=1/C10H10FNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2553 kcal/mol

Physical Properties
Molecular Weight: 227.259 g/mol	logS: -2.43765	SlogP: 1.7094	Reactive groups: 0

Topological Properties
Globularity: 0.0753079	Sterimol/B1: 3.26716	Sterimol/B2: 3.34985	Sterimol/B3: 3.66663
Sterimol/B4: 4.9121	Sterimol/L: 12.6671

Surface and Volume Properties
Accessible surface: 404.526	Positive charged surface: 209.494	Negative charged surface: 195.032	Volume: 194
Hydrophobic surface: 253.911	Hydrophilic surface: 150.615

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00070509
ASINEX-ZINC00077885