MMsINC Database Search


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MMsINC code: MMs02227523

Type: Neutral
Formula: C₁₄H₇Br₂ClN₂O₂S

SMILES:

Brc1cc(Br)cc(C(=O)Nc2ccc(N=C=S)cc2Cl)c1O

InChI:

InChI=1/C14H7Br2ClN2O2S/c15-7-3-9(13(20)10(16)4-7)14(21)19-12-2-1-8(18-6-22)5-11(12)17/h1-5,20H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0592 kcal/mol

Physical Properties
Molecular Weight: 462.549 g/mol	logS: -7.09158	SlogP: 5.5572	Reactive groups: 1

Topological Properties
Globularity: 0.0147785	Sterimol/B1: 2.16832	Sterimol/B2: 2.78738	Sterimol/B3: 3.41109
Sterimol/B4: 6.97024	Sterimol/L: 17.7715

Surface and Volume Properties
Accessible surface: 581.667	Positive charged surface: 157.887	Negative charged surface: 423.78	Volume: 312.5
Hydrophobic surface: 408.897	Hydrophilic surface: 172.77

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.