MMsINC Database Search


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MMsINC code: MMs01311348

Type: Neutral
Formula: C₁₉H₂₁BrN₂O₃S

SMILES:

Brc1cc(S(=O)(=O)\N=C(\N2CCCC2)/c2ccccc2)c(OCC)cc1

InChI:

InChI=1/C19H21BrN2O3S/c1-2-25-17-11-10-16(20)14-18(17)26(23,24)21-19(22-12-6-7-13-22)15-8-4-3-5-9-15/h3-5,8-11,14H,2,6-7,12-13H2,1H3/b21-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6276 kcal/mol

Physical Properties
Molecular Weight: 437.358 g/mol	logS: -5.5871	SlogP: 4.0791	Reactive groups: 0

Topological Properties
Globularity: 0.247844	Sterimol/B1: 2.2647	Sterimol/B2: 2.94897	Sterimol/B3: 7.72853
Sterimol/B4: 8.52311	Sterimol/L: 13.923

Surface and Volume Properties
Accessible surface: 643.937	Positive charged surface: 364.681	Negative charged surface: 279.256	Volume: 367.25
Hydrophobic surface: 571.927	Hydrophilic surface: 72.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.