MMsINC Database Search


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MMsINC code: MMs02764079

Type: Neutral
Formula: C₁₉H₂₁BrN₂O₃S

SMILES:

Brc1cc2c([nH]c(C)c2CCNS(=O)(=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C19H21BrN2O3S/c1-3-25-15-5-7-16(8-6-15)26(23,24)21-11-10-17-13(2)22-19-9-4-14(20)12-18(17)19/h4-9,12,21-22H,3,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9599 kcal/mol

Physical Properties
Molecular Weight: 437.358 g/mol	logS: -5.1235	SlogP: 4.15849	Reactive groups: 0

Topological Properties
Globularity: 0.127126	Sterimol/B1: 3.47302	Sterimol/B2: 3.91123	Sterimol/B3: 5.98069
Sterimol/B4: 8.76836	Sterimol/L: 15.4751

Surface and Volume Properties
Accessible surface: 672.27	Positive charged surface: 344.654	Negative charged surface: 323.534	Volume: 365.625
Hydrophobic surface: 531.853	Hydrophilic surface: 140.417

Pharmacophoric Properties
Hydrogen bond donors: 2	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.