MMsINC Database Search


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MMsINC code: MMs00041555

Type: Neutral
Formula: C₁₄H₁₆BrN₃O₄S

SMILES:

Brc1cc2c(NC(=O)C3N(CCC(NS(=O)(=O)C)C3)C2=O)cc1

InChI:

InChI=1/C14H16BrN3O4S/c1-23(21,22)17-9-4-5-18-12(7-9)13(19)16-11-3-2-8(15)6-10(11)14(18)20/h2-3,6,9,12,17H,4-5,7H2,1H3,(H,16,19)/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9974 kcal/mol

Physical Properties
Molecular Weight: 402.269 g/mol	logS: -3.22718	SlogP: 0.9236	Reactive groups: 0

Topological Properties
Globularity: 0.0706812	Sterimol/B1: 2.69241	Sterimol/B2: 2.85413	Sterimol/B3: 4.07716
Sterimol/B4: 5.81701	Sterimol/L: 16.6378

Surface and Volume Properties
Accessible surface: 541.781	Positive charged surface: 262.901	Negative charged surface: 278.88	Volume: 302.125
Hydrophobic surface: 370.449	Hydrophilic surface: 171.332

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.