MMsINC Database Search


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MMsINC code: MMs02985002

Type: Ionized
Formula: C₁₆H₁₀FN₂O₃S-

SMILES:

S=C1Nc2c(cc(F)cc2)C(=O)N1Cc1ccc(cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9736 kcal/mol

Physical Properties
Molecular Weight: 329.331 g/mol	logS: -5.3596	SlogP: 1.8084	Reactive groups: 0

Topological Properties
Globularity: 0.11786	Sterimol/B1: 3.88735	Sterimol/B2: 4.33728	Sterimol/B3: 4.76547
Sterimol/B4: 5.88286	Sterimol/L: 14.8831

Surface and Volume Properties
Accessible surface: 513.391	Positive charged surface: 220.462	Negative charged surface: 292.929	Volume: 280
Hydrophobic surface: 311.137	Hydrophilic surface: 202.254

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02985001
PUBCHEM-ZINC03043401