MMsINC Database Search


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MMsINC code: MMs03150746

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₄O₂S

SMILES:

Clc1ccccc1-c1oc(SCC(=O)Nc2ncc(Cl)cc2)nn1

InChI:

InChI=1/C15H10Cl2N4O2S/c16-9-5-6-12(18-7-9)19-13(22)8-24-15-21-20-14(23-15)10-3-1-2-4-11(10)17/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)=71.2935 kcal/mol

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

Topological Properties
Globularity: 0.00176692	Sterimol/B1: 2.2498	Sterimol/B2: 2.49999	Sterimol/B3: 2.67223
Sterimol/B4: 6.15437	Sterimol/L: 21.5589

Surface and Volume Properties
Accessible surface: 604.389	Positive charged surface: 274.312	Negative charged surface: 330.077	Volume: 308
Hydrophobic surface: 449.576	Hydrophilic surface: 154.813

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.