MMsINC Database Search


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MMsINC code: MMs00895257

Type: Ionized
Formula: C₂₀H₂₄BrN₂O₃S+

SMILES:

Brc1ccc(S(=O)(=O)CCC(=O)N2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C20H23BrN2O3S/c21-18-6-8-19(9-7-18)27(25,26)15-10-20(24)23-13-11-22(12-14-23)16-17-4-2-1-3-5-17/h1-9H,10-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9183 kcal/mol

Physical Properties
Molecular Weight: 452.393 g/mol	logS: -4.3547	SlogP: 1.8066	Reactive groups: 0

Topological Properties
Globularity: 0.0503115	Sterimol/B1: 2.81548	Sterimol/B2: 3.19754	Sterimol/B3: 4.4643
Sterimol/B4: 6.67122	Sterimol/L: 21.9307

Surface and Volume Properties
Accessible surface: 697.328	Positive charged surface: 384.14	Negative charged surface: 313.188	Volume: 391.375
Hydrophobic surface: 587.067	Hydrophilic surface: 110.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00895256
CHEMDIV-ZINC02940547