MMsINC Database Search


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MMsINC code: MMs01343357

Type: Neutral
Formula: C₁₅H₁₀BrClN₂O₂S

SMILES:

Brc1ccc(NC(=O)CSc2oc3c(n2)cc(Cl)cc3)cc1

InChI:

InChI=1/C15H10BrClN2O2S/c16-9-1-4-11(5-2-9)18-14(20)8-22-15-19-12-7-10(17)3-6-13(12)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)=56.8765 kcal/mol

Physical Properties
Molecular Weight: 397.68 g/mol	logS: -7.45914	SlogP: 4.9745	Reactive groups: 0

Topological Properties
Globularity: 0.00914853	Sterimol/B1: 2.10998	Sterimol/B2: 2.88363	Sterimol/B3: 3.17916
Sterimol/B4: 4.71972	Sterimol/L: 21.2087

Surface and Volume Properties
Accessible surface: 589.667	Positive charged surface: 236.758	Negative charged surface: 352.909	Volume: 302
Hydrophobic surface: 465.153	Hydrophilic surface: 124.514

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.