MMsINC Database Search


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MMsINC code: MMs00523240

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(NCCc1c2c([nH]c1C)cccc2)c1cc(OCC)c(F)cc1

InChI:

InChI=1/C19H21FN2O3S/c1-3-25-19-12-14(8-9-17(19)20)26(23,24)21-11-10-15-13(2)22-18-7-5-4-6-16(15)18/h4-9,12,21-22H,3,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2018 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -4.32809	SlogP: 3.53509	Reactive groups: 0

Topological Properties
Globularity: 0.116847	Sterimol/B1: 2.48453	Sterimol/B2: 4.49484	Sterimol/B3: 6.46768
Sterimol/B4: 6.77602	Sterimol/L: 16.4801

Surface and Volume Properties
Accessible surface: 639.948	Positive charged surface: 367.803	Negative charged surface: 267.901	Volume: 343.125
Hydrophobic surface: 499.925	Hydrophilic surface: 140.023

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.