MMsINC Database Search


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MMsINC code: MMs01253972

Type: Neutral
Formula: C₁₅H₁₂ClFN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)CSc1ccc(F)cc1

InChI:

InChI=1/C15H12ClFN2O2S/c16-11-3-1-10(2-4-11)15(21)19-18-14(20)9-22-13-7-5-12(17)6-8-13/h1-8H,9H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7325 kcal/mol

Physical Properties
Molecular Weight: 338.79 g/mol	logS: -5.66051	SlogP: 3.0324	Reactive groups: 0

Topological Properties
Globularity: 0.001816	Sterimol/B1: 2.37433	Sterimol/B2: 2.37577	Sterimol/B3: 2.56335
Sterimol/B4: 5.32038	Sterimol/L: 20.4304

Surface and Volume Properties
Accessible surface: 566.793	Positive charged surface: 238.136	Negative charged surface: 328.656	Volume: 287
Hydrophobic surface: 433.774	Hydrophilic surface: 133.019

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.