MMsINC Database Search


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MMsINC code: MMs02798588

Type: Neutral
Formula: C₂₃H₂₄N₄O₄S₂

SMILES:

S(=O)(=O)(Nc1cc2nn(cc2cc1)C)c1ccc(S(=O)(=O)N(Cc2ccccc2)CC)cc
1

InChI:

InChI=1/C23H24N4O4S2/c1-3-27(16-18-7-5-4-6-8-18)33(30,31)22-13-11-21(12-14-22)32(28,29)25-20-10-9-19-17-26(2)24-23(19)15-20/h4-15,17,25H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.769 kcal/mol

Physical Properties
Molecular Weight: 484.601 g/mol	logS: -5.23212	SlogP: 4.2105	Reactive groups: 0

Topological Properties
Globularity: 0.0988171	Sterimol/B1: 2.56988	Sterimol/B2: 4.7027	Sterimol/B3: 6.59729
Sterimol/B4: 7.35458	Sterimol/L: 19.5428

Surface and Volume Properties
Accessible surface: 734.791	Positive charged surface: 414.201	Negative charged surface: 315.655	Volume: 431.625
Hydrophobic surface: 533.234	Hydrophilic surface: 201.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.