MMsINC Database Search


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MMsINC code: MMs00350395

Type: Ionized
Formula: C₁₆H₁₀FN₂O₃S-

SMILES:

S(CC(=O)[O-])C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1

InChI:

InChI=1/C16H11FN2O3S/c17-10-5-7-11(8-6-10)19-15(22)12-3-1-2-4-13(12)18-16(19)23-9-14(20)21/h1-8H,9H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6373 kcal/mol

Physical Properties
Molecular Weight: 329.331 g/mol	logS: -5.50843	SlogP: 1.9567	Reactive groups: 0

Topological Properties
Globularity: 0.0867835	Sterimol/B1: 2.85635	Sterimol/B2: 3.45771	Sterimol/B3: 3.58537
Sterimol/B4: 9.18234	Sterimol/L: 14.4236

Surface and Volume Properties
Accessible surface: 525.719	Positive charged surface: 241.122	Negative charged surface: 284.597	Volume: 278.375
Hydrophobic surface: 372.664	Hydrophilic surface: 153.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00350394
ASINEX-ZINC04539030