MMsINC Database Search


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MMsINC code: MMs00693609

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)=59.8032 kcal/mol

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

Topological Properties
Globularity: 0.190813	Sterimol/B1: 3.30722	Sterimol/B2: 4.34793	Sterimol/B3: 4.76132
Sterimol/B4: 7.6339	Sterimol/L: 12.7347

Surface and Volume Properties
Accessible surface: 508.33	Positive charged surface: 226.202	Negative charged surface: 282.128	Volume: 290.375
Hydrophobic surface: 388.509	Hydrophilic surface: 119.821

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

MMs00693611
CHEMBRIDGE-ZINC01251930