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MMsINC code: MMs01807489

Type: Neutral
Formula: C₁₈H₁₈BrN₃OS

SMILES:

Brc1ccc(cc1)C(=O)NC(=S)N1CCCCC1c1cccnc1

InChI:

InChI=1/C18H18BrN3OS/c19-15-8-6-13(7-9-15)17(23)21-18(24)22-11-2-1-5-16(22)14-4-3-10-20-12-14/h3-4,6-10,12,16H,1-2,5,11H2,(H,21,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=268.932 kcal/mol

Physical Properties
Molecular Weight: 404.332 g/mol	logS: -5.47975	SlogP: 4.1815	Reactive groups: 0

Topological Properties
Globularity: 0.0584953	Sterimol/B1: 2.86722	Sterimol/B2: 2.89211	Sterimol/B3: 3.99517
Sterimol/B4: 8.75006	Sterimol/L: 15.9221

Surface and Volume Properties
Accessible surface: 580.483	Positive charged surface: 328.057	Negative charged surface: 252.426	Volume: 332.875
Hydrophobic surface: 515.085	Hydrophilic surface: 65.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.