MMsINC Database Search


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MMsINC code: MMs00676523

Type: Neutral
Formula: C₂₀H₁₃BrN₂O₃S

SMILES:

Brc1ccc(cc1)C(=O)C1C(N(C(=O)C1=O)c1sccn1)c1ccccc1

InChI:

InChI=1/C20H13BrN2O3S/c21-14-8-6-13(7-9-14)17(24)15-16(12-4-2-1-3-5-12)23(19(26)18(15)25)20-22-10-11-27-20/h1-11,15-16H/t15-,16+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6464 kcal/mol

Physical Properties
Molecular Weight: 441.305 g/mol	logS: -6.14656	SlogP: 4.1572	Reactive groups: 0

Topological Properties
Globularity: 0.12886	Sterimol/B1: 2.48579	Sterimol/B2: 3.69595	Sterimol/B3: 3.8754
Sterimol/B4: 8.2379	Sterimol/L: 17.4114

Surface and Volume Properties
Accessible surface: 617.222	Positive charged surface: 260.744	Negative charged surface: 356.478	Volume: 350.625
Hydrophobic surface: 505.998	Hydrophilic surface: 111.224

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

MMs00676525
CHEMBRIDGE-ZINC01162626