MMsINC Database Search


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MMsINC code: MMs01734949

Type: Neutral
Formula: C₁₅H₁₄ClFN₂O₂S

SMILES:

Clc1ncc(S(=O)(=O)N2c3c(cc(F)cc3)CCC2C)cc1

InChI:

InChI=1/C15H14ClFN2O2S/c1-10-2-3-11-8-12(17)4-6-14(11)19(10)22(20,21)13-5-7-15(16)18-9-13/h4-10H,2-3H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2525 kcal/mol

Physical Properties
Molecular Weight: 340.806 g/mol	logS: -3.91754	SlogP: 3.40407	Reactive groups: 0

Topological Properties
Globularity: 0.13378	Sterimol/B1: 2.44846	Sterimol/B2: 3.71672	Sterimol/B3: 4.39617
Sterimol/B4: 8.16367	Sterimol/L: 13.4821

Surface and Volume Properties
Accessible surface: 496.886	Positive charged surface: 231.637	Negative charged surface: 265.248	Volume: 280.625
Hydrophobic surface: 413.485	Hydrophilic surface: 83.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.