MMsINC Database Search


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MMsINC code: MMs02934802

Type: Neutral
Formula: C₂₁H₂₁BrN₂O₂S

SMILES:

Brc1ccccc1N(C(=O)CC)c1sc(C)c(n1)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H21BrN2O2S/c1-4-19(25)24(18-9-7-6-8-17(18)22)21-23-20(14(3)27-21)15-10-12-16(13-11-15)26-5-2/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.956 kcal/mol

Physical Properties
Molecular Weight: 445.381 g/mol	logS: -7.16189	SlogP: 6.35442	Reactive groups: 0

Topological Properties
Globularity: 0.0447216	Sterimol/B1: 1.969	Sterimol/B2: 3.81435	Sterimol/B3: 4.79491
Sterimol/B4: 9.49328	Sterimol/L: 19.5067

Surface and Volume Properties
Accessible surface: 671.112	Positive charged surface: 366.141	Negative charged surface: 304.971	Volume: 385.125
Hydrophobic surface: 594.237	Hydrophilic surface: 76.875

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.