MMsINC Database Search


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MMsINC code: MMs03121775

Type: Neutral
Formula: C₁₈H₁₆BrN₃OS

SMILES:

Brc1ccc(cc1)-c1nc(sc1)-c1cccnc1N1CCOCC1

InChI:

InChI=1/C18H16BrN3OS/c19-14-5-3-13(4-6-14)16-12-24-18(21-16)15-2-1-7-20-17(15)22-8-10-23-11-9-22/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.294 kcal/mol

Physical Properties
Molecular Weight: 402.316 g/mol	logS: -5.69775	SlogP: 4.4712	Reactive groups: 0

Topological Properties
Globularity: 0.0506824	Sterimol/B1: 2.53907	Sterimol/B2: 3.50571	Sterimol/B3: 3.71764
Sterimol/B4: 7.90338	Sterimol/L: 16.7185

Surface and Volume Properties
Accessible surface: 584.032	Positive charged surface: 339.833	Negative charged surface: 244.199	Volume: 334.125
Hydrophobic surface: 543.635	Hydrophilic surface: 40.397

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.