MMsINC Database Search


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MMsINC code: MMs00693613

Type: Neutral
Formula: C₁₅H₁₁BrN₂O₃S

SMILES:

Brc1ccc(cc1)C1N(C(=O)C(=O)C1C(=O)C)c1sccn1

InChI:

InChI=1/C15H11BrN2O3S/c1-8(19)11-12(9-2-4-10(16)5-3-9)18(14(21)13(11)20)15-17-6-7-22-15/h2-7,11-12H,1H3/t11-,12-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4918 kcal/mol

Physical Properties
Molecular Weight: 379.234 g/mol	logS: -4.38602	SlogP: 2.8633	Reactive groups: 0

Topological Properties
Globularity: 0.205113	Sterimol/B1: 3.11962	Sterimol/B2: 4.26051	Sterimol/B3: 4.29524
Sterimol/B4: 8.00956	Sterimol/L: 12.9042

Surface and Volume Properties
Accessible surface: 531.532	Positive charged surface: 227.53	Negative charged surface: 304.002	Volume: 293.25
Hydrophobic surface: 412.26	Hydrophilic surface: 119.272

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00693615
CHEMBRIDGE-ZINC01251931