MMsINC Database Search


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MMsINC code: MMs01253681

Type: Neutral
Formula: C₁₂H₁₆BrN₃O₂S

SMILES:

Brc1cc(NC(=O)C(NC(=O)N)CCSC)ccc1

InChI:

InChI=1/C12H16BrN3O2S/c1-19-6-5-10(16-12(14)18)11(17)15-9-4-2-3-8(13)7-9/h2-4,7,10H,5-6H2,1H3,(H,15,17)(H3,14,16,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6626 kcal/mol

Physical Properties
Molecular Weight: 346.249 g/mol	logS: -3.99079	SlogP: 2.1776	Reactive groups: 0

Topological Properties
Globularity: 0.0476793	Sterimol/B1: 2.83861	Sterimol/B2: 3.34602	Sterimol/B3: 3.63542
Sterimol/B4: 7.54951	Sterimol/L: 15.5596

Surface and Volume Properties
Accessible surface: 544.74	Positive charged surface: 289.601	Negative charged surface: 255.139	Volume: 278.75
Hydrophobic surface: 366.111	Hydrophilic surface: 178.629

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.