MMsINC Database Search


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MMsINC code: MMs01577747

Type: Neutral
Formula: C₁₅H₁₀ClFN₂O₂S

SMILES:

Clc1cc(NC(=O)CSc2oc3c(n2)cccc3)c(F)cc1

InChI:

InChI=1/C15H10ClFN2O2S/c16-9-5-6-10(17)12(7-9)18-14(20)8-22-15-19-11-3-1-2-4-13(11)21-15/h1-7H,8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0141 kcal/mol

Physical Properties
Molecular Weight: 336.774 g/mol	logS: -6.66373	SlogP: 4.3511	Reactive groups: 0

Topological Properties
Globularity: 0.00842678	Sterimol/B1: 2.45518	Sterimol/B2: 2.81916	Sterimol/B3: 4.21861
Sterimol/B4: 4.5978	Sterimol/L: 18.5315

Surface and Volume Properties
Accessible surface: 557.74	Positive charged surface: 253.131	Negative charged surface: 304.609	Volume: 276.75
Hydrophobic surface: 431.821	Hydrophilic surface: 125.919

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.