MMsINC Database Search


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MMsINC code: MMs01627146

Type: Neutral
Formula: C₁₈H₁₂ClFN₂O₂S

SMILES:

Clc1cccc(F)c1C(=O)Nc1sc(C(=O)C)c(n1)-c1ccccc1

InChI:

InChI=1/C18H12ClFN2O2S/c1-10(23)16-15(11-6-3-2-4-7-11)21-18(25-16)22-17(24)14-12(19)8-5-9-13(14)20/h2-9H,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2477 kcal/mol

Physical Properties
Molecular Weight: 374.823 g/mol	logS: -6.71588	SlogP: 5.0575	Reactive groups: 0

Topological Properties
Globularity: 0.0593061	Sterimol/B1: 1.98845	Sterimol/B2: 3.40567	Sterimol/B3: 5.16666
Sterimol/B4: 8.7672	Sterimol/L: 17.1381

Surface and Volume Properties
Accessible surface: 589.426	Positive charged surface: 273.288	Negative charged surface: 316.138	Volume: 316.75
Hydrophobic surface: 509.617	Hydrophilic surface: 79.809

Pharmacophoric Properties
Hydrogen bond donors: 1	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.