MMsINC Database Search


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MMsINC code: MMs00902476

Type: Neutral
Formula: C₂₁H₃₀N₂O₄S₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7545 kcal/mol

Physical Properties
Molecular Weight: 438.613 g/mol	logS: -5.14048	SlogP: 3.43097	Reactive groups: 0

Topological Properties
Globularity: 0.0528162	Sterimol/B1: 2.19296	Sterimol/B2: 4.04803	Sterimol/B3: 4.35521
Sterimol/B4: 5.51618	Sterimol/L: 20.1445

Surface and Volume Properties
Accessible surface: 676.555	Positive charged surface: 404.37	Negative charged surface: 272.184	Volume: 405.375
Hydrophobic surface: 444.15	Hydrophilic surface: 232.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.