MMsINC Database Search


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MMsINC code: MMs00777682

Type: Neutral
Formula: C₁₄H₈Cl₂N₂O₂S

SMILES:

Clc1cc(N2C(=O)/C(/NC2=O)=C/c2sc(Cl)cc2)ccc1

InChI:

InChI=1/C14H8Cl2N2O2S/c15-8-2-1-3-9(6-8)18-13(19)11(17-14(18)20)7-10-4-5-12(16)21-10/h1-7H,(H,17,20)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9008 kcal/mol

Physical Properties
Molecular Weight: 339.202 g/mol	logS: -5.78413	SlogP: 4.1522	Reactive groups: 0

Topological Properties
Globularity: 0.0170133	Sterimol/B1: 2.66697	Sterimol/B2: 3.33438	Sterimol/B3: 5.01871
Sterimol/B4: 5.7302	Sterimol/L: 14.2107

Surface and Volume Properties
Accessible surface: 516.44	Positive charged surface: 195.251	Negative charged surface: 321.189	Volume: 266.75
Hydrophobic surface: 430.396	Hydrophilic surface: 86.044

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.