MMsINC Database Search


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MMsINC code: MMs00878075

Type: Neutral
Formula: C₁₅H₁₁FN₂O₂S

SMILES:

s1cccc1CNC(=O)c1noc(c1)-c1ccc(F)cc1

InChI:

InChI=1/C15H11FN2O2S/c16-11-5-3-10(4-6-11)14-8-13(18-20-14)15(19)17-9-12-2-1-7-21-12/h1-8H,9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3746 kcal/mol

Physical Properties
Molecular Weight: 302.329 g/mol	logS: -4.59501	SlogP: 3.7386	Reactive groups: 0

Topological Properties
Globularity: 0.0184297	Sterimol/B1: 2.78182	Sterimol/B2: 2.95594	Sterimol/B3: 4.4317
Sterimol/B4: 5.11818	Sterimol/L: 18.2461

Surface and Volume Properties
Accessible surface: 530.779	Positive charged surface: 242.74	Negative charged surface: 288.039	Volume: 264.25
Hydrophobic surface: 443.297	Hydrophilic surface: 87.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.