MMsINC Database Search


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MMsINC code: MMs01606089

Type: Neutral
Formula: C₁₈H₁₅FN₂O₂S

SMILES:

s1cc(nc1NC(=O)Cc1ccc(F)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C18H15FN2O2S/c1-23-15-8-4-13(5-9-15)16-11-24-18(20-16)21-17(22)10-12-2-6-14(19)7-3-12/h2-9,11H,10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5618 kcal/mol

Physical Properties
Molecular Weight: 342.394 g/mol	logS: -5.62825	SlogP: 4.13897	Reactive groups: 0

Topological Properties
Globularity: 0.0242819	Sterimol/B1: 3.61887	Sterimol/B2: 3.62003	Sterimol/B3: 3.73754
Sterimol/B4: 4.35554	Sterimol/L: 20.8067

Surface and Volume Properties
Accessible surface: 599.266	Positive charged surface: 347.559	Negative charged surface: 251.707	Volume: 312.25
Hydrophobic surface: 527.032	Hydrophilic surface: 72.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.