MMsINC Database Search


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MMsINC code: MMs00237274

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(S(=O)(=O)n2c3cc(C)c(cc3nc2)C)cc1

InChI:

InChI=1/C21H25N3O4S2/c1-15-8-10-23(11-9-15)29(25,26)18-4-6-19(7-5-18)30(27,28)24-14-22-20-12-16(2)17(3)13-21(20)24/h4-7,12-15H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7809 kcal/mol

Physical Properties
Molecular Weight: 447.58 g/mol	logS: -5.87631	SlogP: 3.31074	Reactive groups: 0

Topological Properties
Globularity: 0.0850675	Sterimol/B1: 2.94881	Sterimol/B2: 4.6237	Sterimol/B3: 4.81921
Sterimol/B4: 7.50577	Sterimol/L: 17.653

Surface and Volume Properties
Accessible surface: 665.999	Positive charged surface: 389.197	Negative charged surface: 276.802	Volume: 394.875
Hydrophobic surface: 499.594	Hydrophilic surface: 166.405

Pharmacophoric Properties
Hydrogen bond donors: 0	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.