MMsINC Database Search


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MMsINC code: MMs00903948

Type: Neutral
Formula: C₂₁H₁₈ClFN₂O₄S

SMILES:

Clc1ccccc1NC(=O)c1cc(S(=O)(=O)NCc2ccccc2OC)ccc1F

InChI:

InChI=1/C21H18ClFN2O4S/c1-29-20-9-5-2-6-14(20)13-24-30(27,28)15-10-11-18(23)16(12-15)21(26)25-19-8-4-3-7-17(19)22/h2-12,24H,13H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8111 kcal/mol

Physical Properties
Molecular Weight: 448.902 g/mol	logS: -6.0404	SlogP: 4.4849	Reactive groups: 0

Topological Properties
Globularity: 0.122793	Sterimol/B1: 2.12575	Sterimol/B2: 5.88739	Sterimol/B3: 6.17508
Sterimol/B4: 7.66742	Sterimol/L: 17.0436

Surface and Volume Properties
Accessible surface: 679.738	Positive charged surface: 347.042	Negative charged surface: 332.696	Volume: 382.75
Hydrophobic surface: 568.027	Hydrophilic surface: 111.711

Pharmacophoric Properties
Hydrogen bond donors: 2	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.