MMsINC Database Search


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MMsINC code: MMs00966631

Type: Neutral
Formula: C₁₄H₁₉BrN₂O₄S

SMILES:

Brc1ccc(NC(=O)C(NC(=O)C)CCS(=O)(=O)C)cc1C

InChI:

InChI=1/C14H19BrN2O4S/c1-9-8-11(4-5-12(9)15)17-14(19)13(16-10(2)18)6-7-22(3,20)21/h4-5,8,13H,6-7H2,1-3H3,(H,16,18)(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7622 kcal/mol

Physical Properties
Molecular Weight: 391.286 g/mol	logS: -3.3307	SlogP: 1.63542	Reactive groups: 0

Topological Properties
Globularity: 0.0462298	Sterimol/B1: 3.11154	Sterimol/B2: 3.38214	Sterimol/B3: 3.74567
Sterimol/B4: 7.89444	Sterimol/L: 16.9606

Surface and Volume Properties
Accessible surface: 597.69	Positive charged surface: 305.644	Negative charged surface: 292.046	Volume: 313.375
Hydrophobic surface: 461.486	Hydrophilic surface: 136.204

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