MMsINC Database Search


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MMsINC code: MMs00640078

Type: Neutral
Formula: C₁₅H₁₄BrN₃O₂S

SMILES:

Brc1cc(C(=O)NC(=S)Nc2nc(ccc2)C)c(OC)cc1

InChI:

InChI=1/C15H14BrN3O2S/c1-9-4-3-5-13(17-9)18-15(22)19-14(20)11-8-10(16)6-7-12(11)21-2/h3-8H,1-2H3,(H2,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.137 kcal/mol

Physical Properties
Molecular Weight: 380.266 g/mol	logS: -5.32564	SlogP: 3.28792	Reactive groups: 0

Topological Properties
Globularity: 0.00504891	Sterimol/B1: 2.43415	Sterimol/B2: 2.51464	Sterimol/B3: 2.91671
Sterimol/B4: 8.555	Sterimol/L: 16.2245

Surface and Volume Properties
Accessible surface: 576.331	Positive charged surface: 315.253	Negative charged surface: 261.078	Volume: 306
Hydrophobic surface: 463.391	Hydrophilic surface: 112.94

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.