MMsINC Database Search


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MMsINC code: MMs00070503

Type: Ionized
Formula: C₁₀H₉FNO₂S-

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)/p-1/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9155 kcal/mol

Physical Properties
Molecular Weight: 226.251 g/mol	logS: -2.6981	SlogP: 0.3747	Reactive groups: 0

Topological Properties
Globularity: 0.111107	Sterimol/B1: 2.99425	Sterimol/B2: 3.91006	Sterimol/B3: 4.11947
Sterimol/B4: 5.08146	Sterimol/L: 12.4508

Surface and Volume Properties
Accessible surface: 399.978	Positive charged surface: 192.016	Negative charged surface: 207.962	Volume: 193.875
Hydrophobic surface: 256.39	Hydrophilic surface: 143.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00070502
ASINEX-ZINC00077882