MMsINC Database Search


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MMsINC code: MMs00658012

Type: Neutral
Formula: C₂₁H₁₆ClFN₂O₂S

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(OCc3ccccc3)ccc2)ccc1F

InChI:

InChI=1/C21H16ClFN2O2S/c22-18-12-16(9-10-19(18)23)24-21(28)25-20(26)15-7-4-8-17(11-15)27-13-14-5-2-1-3-6-14/h1-12H,13H2,(H2,24,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.003 kcal/mol

Physical Properties
Molecular Weight: 414.888 g/mol	logS: -7.66591	SlogP: 5.4513	Reactive groups: 0

Topological Properties
Globularity: 0.0261245	Sterimol/B1: 2.56511	Sterimol/B2: 3.58644	Sterimol/B3: 3.84221
Sterimol/B4: 7.09414	Sterimol/L: 22.0106

Surface and Volume Properties
Accessible surface: 679.432	Positive charged surface: 318.554	Negative charged surface: 360.879	Volume: 363.5
Hydrophobic surface: 561.41	Hydrophilic surface: 118.022

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.