MMsINC Database Search


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MMsINC code: MMs02783675

Type: Neutral
Formula: C₁₉H₁₆ClFN₂OS

SMILES:

Clc1ccccc1C(=O)Nc1sc(CCC)c(n1)-c1ccc(F)cc1

InChI:

InChI=1/C19H16ClFN2OS/c1-2-5-16-17(12-8-10-13(21)11-9-12)22-19(25-16)23-18(24)14-6-3-4-7-15(14)20/h3-4,6-11H,2,5H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4534 kcal/mol

Physical Properties
Molecular Weight: 374.867 g/mol	logS: -7.28107	SlogP: 5.80737	Reactive groups: 0

Topological Properties
Globularity: 0.0356694	Sterimol/B1: 2.35047	Sterimol/B2: 2.47517	Sterimol/B3: 4.09164
Sterimol/B4: 8.2751	Sterimol/L: 16.8785

Surface and Volume Properties
Accessible surface: 606.99	Positive charged surface: 305.806	Negative charged surface: 301.184	Volume: 333
Hydrophobic surface: 538.854	Hydrophilic surface: 68.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.