MMsINC Database Search


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MMsINC code: MMs02772142

Type: Neutral
Formula: C₁₇H₁₆ClFN₂O₅S

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)Nc2ccccc2C(OC)=O)ccc1F

InChI:

InChI=1/C17H16ClFN2O5S/c1-26-17(23)12-5-3-4-6-15(12)20-16(22)10-21(27(2,24)25)11-7-8-14(19)13(18)9-11/h3-9H,10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.386 kcal/mol

Physical Properties
Molecular Weight: 414.841 g/mol	logS: -4.70587	SlogP: 2.6704	Reactive groups: 0

Topological Properties
Globularity: 0.139826	Sterimol/B1: 2.66758	Sterimol/B2: 4.30206	Sterimol/B3: 5.13232
Sterimol/B4: 8.15979	Sterimol/L: 15.5557

Surface and Volume Properties
Accessible surface: 620.539	Positive charged surface: 315.242	Negative charged surface: 305.297	Volume: 340.5
Hydrophobic surface: 499.14	Hydrophilic surface: 121.399

Pharmacophoric Properties
Hydrogen bond donors: 1	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.