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MMsINC code: MMs02863947

Type: Ionized
Formula: C₂₀H₂₁BrN₃O₂S+

SMILES:

Brc1ccc(cc1)\C=C\C[NH2+]CCNS(=O)(=O)c1c2c(ccc1)cncc2

InChI:

InChI=1/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/p+1/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6123 kcal/mol

Physical Properties
Molecular Weight: 447.377 g/mol	logS: -4.94926	SlogP: 2.5524	Reactive groups: 0

Topological Properties
Globularity: 0.0647167	Sterimol/B1: 2.59501	Sterimol/B2: 2.88722	Sterimol/B3: 5.44973
Sterimol/B4: 7.04483	Sterimol/L: 20.9221

Surface and Volume Properties
Accessible surface: 696.465	Positive charged surface: 388.439	Negative charged surface: 299.168	Volume: 385.5
Hydrophobic surface: 561.36	Hydrophilic surface: 135.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02863946
PUBCHEM-ZINC02043204