MMsINC Database Search


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MMsINC code: MMs03349059

Type: Neutral
Formula: C₁₉H₁₆ClFN₂OS

SMILES:

Clc1cc(F)ccc1NC(=O)C(Sc1nc2c(cccc2)c(c1)C)C

InChI:

InChI=1/C19H16ClFN2OS/c1-11-9-18(22-16-6-4-3-5-14(11)16)25-12(2)19(24)23-17-8-7-13(21)10-15(17)20/h3-10,12H,1-2H3,(H,23,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9229 kcal/mol

Physical Properties
Molecular Weight: 374.867 g/mol	logS: -7.13291	SlogP: 5.45502	Reactive groups: 0

Topological Properties
Globularity: 0.0405495	Sterimol/B1: 2.46403	Sterimol/B2: 3.58799	Sterimol/B3: 4.50009
Sterimol/B4: 7.59392	Sterimol/L: 18.27

Surface and Volume Properties
Accessible surface: 605.126	Positive charged surface: 283.878	Negative charged surface: 316.213	Volume: 332.75
Hydrophobic surface: 515.357	Hydrophilic surface: 89.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.