MMsINC Database Search


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MMsINC code: MMs01347114

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₄O₂S

SMILES:

Clc1cc(Cl)cnc1NC(=O)CSc1oc(nn1)-c1ccccc1

InChI:

InChI=1/C15H10Cl2N4O2S/c16-10-6-11(17)13(18-7-10)19-12(22)8-24-15-21-20-14(23-15)9-4-2-1-3-5-9/h1-7H,8H2,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0149 kcal/mol

Physical Properties
Molecular Weight: 381.243 g/mol	logS: -7.49318	SlogP: 4.1692	Reactive groups: 0

Topological Properties
Globularity: 0.00151106	Sterimol/B1: 2.37443	Sterimol/B2: 2.37568	Sterimol/B3: 3.88842
Sterimol/B4: 5.1063	Sterimol/L: 21.5615

Surface and Volume Properties
Accessible surface: 614.365	Positive charged surface: 265.762	Negative charged surface: 348.603	Volume: 311.125
Hydrophobic surface: 451.451	Hydrophilic surface: 162.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.