MMsINC Database Search


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MMsINC code: MMs01382120

Type: Neutral
Formula: C₂₀H₂₈N₄O₅S₂

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1

InChI:

InChI=1/C20H28N4O5S2/c1-5-24(6-2)31(28,29)19-11-7-16(8-12-19)21-15-20(25)22-17-9-13-18(14-10-17)30(26,27)23(3)4/h7-14,21H,5-6,15H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6981 kcal/mol

Physical Properties
Molecular Weight: 468.599 g/mol	logS: -3.65931	SlogP: 2.018	Reactive groups: 0

Topological Properties
Globularity: 0.0246369	Sterimol/B1: 2.56943	Sterimol/B2: 3.31066	Sterimol/B3: 4.9629
Sterimol/B4: 6.41432	Sterimol/L: 23.3883

Surface and Volume Properties
Accessible surface: 750.419	Positive charged surface: 481.613	Negative charged surface: 268.806	Volume: 421.25
Hydrophobic surface: 534.138	Hydrophilic surface: 216.281

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.