MMsINC Database Search


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MMsINC code: MMs01977677

Type: Ionized
Formula: C₁₅H₁₀FO₃S-

SMILES:

S(CC(=O)c1ccc(F)cc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H11FO3S/c16-11-7-5-10(6-8-11)13(17)9-20-14-4-2-1-3-12(14)15(18)19/h1-8H,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5193 kcal/mol

Physical Properties
Molecular Weight: 289.306 g/mol	logS: -5.03036	SlogP: 2.1642	Reactive groups: 0

Topological Properties
Globularity: 0.0489292	Sterimol/B1: 2.097	Sterimol/B2: 3.70439	Sterimol/B3: 4.64048
Sterimol/B4: 5.04435	Sterimol/L: 14.9308

Surface and Volume Properties
Accessible surface: 487.941	Positive charged surface: 198.692	Negative charged surface: 289.249	Volume: 254.875
Hydrophobic surface: 354.99	Hydrophilic surface: 132.951

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

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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Parent related molecule:

MMs01977676
IFLAB-ZINC00239515