MMsINC Database Search


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MMsINC code: MMs02733331

Type: Neutral
Formula: C₂₀H₁₅FN₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2oc(nc2cc1)-c1cc(F)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H15FN2O3S/c1-13-5-8-17(9-6-13)27(24,25)23-16-7-10-18-19(12-16)26-20(22-18)14-3-2-4-15(21)11-14/h2-12,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2715 kcal/mol

Physical Properties
Molecular Weight: 382.415 g/mol	logS: -7.13129	SlogP: 4.74312	Reactive groups: 0

Topological Properties
Globularity: 0.0990515	Sterimol/B1: 1.98097	Sterimol/B2: 3.42995	Sterimol/B3: 4.42022
Sterimol/B4: 8.31689	Sterimol/L: 16.1835

Surface and Volume Properties
Accessible surface: 618.79	Positive charged surface: 318.271	Negative charged surface: 300.519	Volume: 333.375
Hydrophobic surface: 499.831	Hydrophilic surface: 118.959

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.