MMsINC Database Search


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MMsINC code: MMs02798716

Type: Neutral
Formula: C₁₈H₁₄FN₃O₂S

SMILES:

s1cccc1C(=O)Nc1cnc(NC(=O)c2cc(F)ccc2)cc1C

InChI:

InChI=1/C18H14FN3O2S/c1-11-8-16(22-17(23)12-4-2-5-13(19)9-12)20-10-14(11)21-18(24)15-6-3-7-25-15/h2-10H,1H3,(H,21,24)(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.087 kcal/mol

Physical Properties
Molecular Weight: 355.393 g/mol	logS: -4.6401	SlogP: 4.09522	Reactive groups: 0

Topological Properties
Globularity: 0.00689674	Sterimol/B1: 2.16443	Sterimol/B2: 2.30463	Sterimol/B3: 3.18557
Sterimol/B4: 7.27251	Sterimol/L: 19.9925

Surface and Volume Properties
Accessible surface: 598.225	Positive charged surface: 297.655	Negative charged surface: 300.57	Volume: 313.875
Hydrophobic surface: 509.63	Hydrophilic surface: 88.595

Pharmacophoric Properties
Hydrogen bond donors: 2	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.