MMsINC Database Search


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MMsINC code: MMs02950920

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1c(cccc1CC)CC)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C21H26N2O4S/c1-5-16-9-7-10-17(6-2)21(16)22-20(25)14-23(28(4,26)27)19-12-8-11-18(13-19)15(3)24/h7-13H,5-6,14H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.698 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.95852	SlogP: 3.41864	Reactive groups: 0

Topological Properties
Globularity: 0.137094	Sterimol/B1: 3.35251	Sterimol/B2: 4.03868	Sterimol/B3: 5.10928
Sterimol/B4: 7.77181	Sterimol/L: 16.1585

Surface and Volume Properties
Accessible surface: 644.514	Positive charged surface: 374.821	Negative charged surface: 269.694	Volume: 383
Hydrophobic surface: 482.989	Hydrophilic surface: 161.525

Pharmacophoric Properties
Hydrogen bond donors: 1	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.