MMsINC Database Search


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MMsINC code: MMs01074449

Type: Ionized
Formula: C₁₄H₁₂FN₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1ccccc1F

InChI:

InChI=1/C14H13FN2O3S/c15-13-4-2-1-3-12(13)14(18)17-9-10-5-7-11(8-6-10)21(16,19)20/h1-8H,9H2,(H3,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.654 kcal/mol

Physical Properties
Molecular Weight: 307.325 g/mol	logS: -3.84489	SlogP: 1.9937	Reactive groups: 0

Topological Properties
Globularity: 0.0667373	Sterimol/B1: 2.54775	Sterimol/B2: 3.53081	Sterimol/B3: 3.93908
Sterimol/B4: 6.2153	Sterimol/L: 16.5038

Surface and Volume Properties
Accessible surface: 527.282	Positive charged surface: 237.863	Negative charged surface: 289.419	Volume: 263.875
Hydrophobic surface: 371.732	Hydrophilic surface: 155.55

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs01074448
CHEMSTAR-ZINC00288076