MMsINC Database Search


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MMsINC code: MMs00902473

Type: Neutral
Formula: C₂₁H₃₀N₂O₄S₂

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(cc1)Cc1ccc(S(=O)(=O)NC(CC)C)cc1

InChI:

InChI=1/C21H30N2O4S2/c1-5-16(3)22-28(24,25)20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)29(26,27)23-17(4)6-2/h7-14,16-17,22-23H,5-6,15H2,1-4H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6594 kcal/mol

Physical Properties
Molecular Weight: 438.613 g/mol	logS: -4.8896	SlogP: 3.43097	Reactive groups: 0

Topological Properties
Globularity: 0.0470002	Sterimol/B1: 3.69683	Sterimol/B2: 4.21612	Sterimol/B3: 4.81027
Sterimol/B4: 5.10632	Sterimol/L: 21.3407

Surface and Volume Properties
Accessible surface: 706.925	Positive charged surface: 422.109	Negative charged surface: 284.816	Volume: 412.5
Hydrophobic surface: 480.346	Hydrophilic surface: 226.579

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.