MMsINC Database Search


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MMsINC code: MMs02738576

Type: Neutral
Formula: C₁₆H₈BrN₃O₃S

SMILES:

Brc1cc2nc3S\C(=C\c4cc5OCOc5cc4)\C(=O)n3c2nc1

InChI:

InChI=1/C16H8BrN3O3S/c17-9-5-10-14(18-6-9)20-15(21)13(24-16(20)19-10)4-8-1-2-11-12(3-8)23-7-22-11/h1-6H,7H2/b13-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.056 kcal/mol

Physical Properties
Molecular Weight: 402.228 g/mol	logS: -6.62585	SlogP: 3.7095	Reactive groups: 0

Topological Properties
Globularity: 0.0256254	Sterimol/B1: 2.18394	Sterimol/B2: 3.96243	Sterimol/B3: 4.65342
Sterimol/B4: 5.38813	Sterimol/L: 17.5461

Surface and Volume Properties
Accessible surface: 559.937	Positive charged surface: 277.129	Negative charged surface: 282.808	Volume: 296.625
Hydrophobic surface: 425.34	Hydrophilic surface: 134.597

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.