MMsINC Database Search


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MMsINC code: MMs01999808

Type: Neutral
Formula: C₁₉H₁₆ClFN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)c2cnc3c(cc(F)cc3)c2N2CCOCC2)cc1

InChI:

InChI=1/C19H16ClFN2O3S/c20-13-1-4-15(5-2-13)27(24,25)18-12-22-17-6-3-14(21)11-16(17)19(18)23-7-9-26-10-8-23/h1-6,11-12H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.37 kcal/mol

Physical Properties
Molecular Weight: 406.865 g/mol	logS: -5.18613	SlogP: 3.6967	Reactive groups: 0

Topological Properties
Globularity: 0.221685	Sterimol/B1: 4.23781	Sterimol/B2: 4.99486	Sterimol/B3: 5.10516
Sterimol/B4: 5.35892	Sterimol/L: 14.5721

Surface and Volume Properties
Accessible surface: 551.359	Positive charged surface: 277.349	Negative charged surface: 270.74	Volume: 336.125
Hydrophobic surface: 458.031	Hydrophilic surface: 93.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.