MMsINC Database Search


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MMsINC code: MMs03797268

Type: Ionized
Formula: C₁₃H₁₄BrN₂O₃S-

SMILES:

Brc1cc(C(=O)[O-])c(NC(=S)NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C13H15BrN2O3S/c1-13(2,3)11(19)16-12(20)15-9-5-4-7(14)6-8(9)10(17)18/h4-6H,1-3H3,(H,17,18)(H2,15,16,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1058 kcal/mol

Physical Properties
Molecular Weight: 358.236 g/mol	logS: -4.98337	SlogP: 1.6717	Reactive groups: 0

Topological Properties
Globularity: 0.0455552	Sterimol/B1: 3.629	Sterimol/B2: 3.66801	Sterimol/B3: 4.6555
Sterimol/B4: 5.79342	Sterimol/L: 16.5809

Surface and Volume Properties
Accessible surface: 538.715	Positive charged surface: 224.542	Negative charged surface: 314.173	Volume: 283.875
Hydrophobic surface: 326.16	Hydrophilic surface: 212.555

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03797267
PUBCHEM-ZINC06563276