MMsINC Database Search


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MMsINC code: MMs00862634

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₂O₂S

SMILES:

Clc1cc(NC(=O)CSc2oc3c(n2)cccc3)ccc1Cl

InChI:

InChI=1/C15H10Cl2N2O2S/c16-10-6-5-9(7-11(10)17)18-14(20)8-22-15-19-12-3-1-2-4-13(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)=63.9979 kcal/mol

Physical Properties
Molecular Weight: 353.229 g/mol	logS: -7.10304	SlogP: 4.8654	Reactive groups: 0

Topological Properties
Globularity: 0.008603	Sterimol/B1: 2.68281	Sterimol/B2: 2.89581	Sterimol/B3: 3.72912
Sterimol/B4: 4.44503	Sterimol/L: 19.7311

Surface and Volume Properties
Accessible surface: 574.507	Positive charged surface: 248.239	Negative charged surface: 326.268	Volume: 287.875
Hydrophobic surface: 446.825	Hydrophilic surface: 127.682

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.