MMsINC Database Search


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MMsINC code: MMs01081178

Type: Neutral
Formula: C₁₇H₁₅BrN₄O₄S₂

SMILES:

Brc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)cc1

InChI:

InChI=1/C17H15BrN4O4S2/c1-12-10-11-19-17(20-12)22-28(25,26)16-8-4-14(5-9-16)21-27(23,24)15-6-2-13(18)3-7-15/h2-11,21H,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.03942 kcal/mol

Physical Properties
Molecular Weight: 483.367 g/mol	logS: -5.61694	SlogP: 3.14912	Reactive groups: 0

Topological Properties
Globularity: 0.100604	Sterimol/B1: 3.63767	Sterimol/B2: 4.11703	Sterimol/B3: 4.9405
Sterimol/B4: 6.55369	Sterimol/L: 18.2938

Surface and Volume Properties
Accessible surface: 653.125	Positive charged surface: 300.911	Negative charged surface: 352.214	Volume: 363.625
Hydrophobic surface: 464.462	Hydrophilic surface: 188.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.