MMsINC Database Search


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MMsINC code: MMs01867306

Type: Neutral
Formula: C₁₅H₁₁BrN₄O₃S

SMILES:

Brc1cc2[nH]c(SCC(=O)Nc3cc4OCOc4cc3)nc2nc1

InChI:

InChI=1/C15H11BrN4O3S/c16-8-3-10-14(17-5-8)20-15(19-10)24-6-13(21)18-9-1-2-11-12(4-9)23-7-22-11/h1-5H,6-7H2,(H,18,21)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3377 kcal/mol

Physical Properties
Molecular Weight: 407.248 g/mol	logS: -6.44856	SlogP: 3.1799	Reactive groups: 0

Topological Properties
Globularity: 0.00879544	Sterimol/B1: 2.11176	Sterimol/B2: 2.82107	Sterimol/B3: 3.15394
Sterimol/B4: 5.09597	Sterimol/L: 21.642

Surface and Volume Properties
Accessible surface: 598.374	Positive charged surface: 323.501	Negative charged surface: 274.872	Volume: 306.75
Hydrophobic surface: 389.507	Hydrophilic surface: 208.867

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.