MMsINC Database Search


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MMsINC code: MMs00862232

Type: Neutral
Formula: C₁₉H₂₁BrN₂O₃S

SMILES:

Brc1cc2c([nH]c(C)c2CCNS(=O)(=O)c2cc(ccc2OC)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0359 kcal/mol

Physical Properties
Molecular Weight: 437.358 g/mol	logS: -5.27021	SlogP: 4.07681	Reactive groups: 0

Topological Properties
Globularity: 0.147093	Sterimol/B1: 3.85794	Sterimol/B2: 5.43941	Sterimol/B3: 5.51322
Sterimol/B4: 5.93271	Sterimol/L: 15.2679

Surface and Volume Properties
Accessible surface: 639.116	Positive charged surface: 332.045	Negative charged surface: 304.012	Volume: 365.875
Hydrophobic surface: 527.801	Hydrophilic surface: 111.315

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.