MMsINC Database Search


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MMsINC code: MMs01311367

Type: Neutral
Formula: C₂₃H₂₄BrN₂O₃S+

SMILES:

Brc1cc(S(=O)(=O)N\C(=[N+](\Cc2ccccc2)/C)\c2ccccc2)c(OCC)cc1

InChI:

InChI=1/C23H23BrN2O3S/c1-3-29-21-15-14-20(24)16-22(21)30(27,28)25-23(19-12-8-5-9-13-19)26(2)17-18-10-6-4-7-11-18/h4-16H,3,17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1643 kcal/mol

Physical Properties
Molecular Weight: 488.426 g/mol	logS: -6.77823	SlogP: 4.6818	Reactive groups: 0

Topological Properties
Globularity: 0.239674	Sterimol/B1: 2.54947	Sterimol/B2: 4.13427	Sterimol/B3: 4.67833
Sterimol/B4: 9.32309	Sterimol/L: 14.9082

Surface and Volume Properties
Accessible surface: 668.408	Positive charged surface: 352.276	Negative charged surface: 316.133	Volume: 420.75
Hydrophobic surface: 581.415	Hydrophilic surface: 86.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: 0

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Ions/Tautomers related molecules: no related molecules available.