MMsINC Database Search


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MMsINC code: MMs00744724

Type: Neutral
Formula: C₁₄H₁₁BrClN₃O₂S

SMILES:

Brc1cc(ccc1OC)C(=O)NC(=S)Nc1ncc(Cl)cc1

InChI:

InChI=1/C14H11BrClN3O2S/c1-21-11-4-2-8(6-10(11)15)13(20)19-14(22)18-12-5-3-9(16)7-17-12/h2-7H,1H3,(H2,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.96 kcal/mol

Physical Properties
Molecular Weight: 400.684 g/mol	logS: -5.74654	SlogP: 3.6329	Reactive groups: 0

Topological Properties
Globularity: 0.00249884	Sterimol/B1: 2.37138	Sterimol/B2: 2.53571	Sterimol/B3: 4.07013
Sterimol/B4: 5.59469	Sterimol/L: 19.6911

Surface and Volume Properties
Accessible surface: 574.569	Positive charged surface: 271.884	Negative charged surface: 302.685	Volume: 303.5
Hydrophobic surface: 454.019	Hydrophilic surface: 120.55

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.