MMsINC Database Search


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MMsINC code: MMs00173384

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(OCC(=O)N2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C21H26N2O4S/c1-3-16(2)22-28(25,26)20-10-8-19(9-11-20)27-15-21(24)23-13-12-17-6-4-5-7-18(17)14-23/h4-11,16,22H,3,12-15H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2081 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.14778	SlogP: 2.99347	Reactive groups: 0

Topological Properties
Globularity: 0.0656337	Sterimol/B1: 2.42582	Sterimol/B2: 4.03732	Sterimol/B3: 6.36742
Sterimol/B4: 6.65851	Sterimol/L: 18.3982

Surface and Volume Properties
Accessible surface: 667.396	Positive charged surface: 411.697	Negative charged surface: 255.7	Volume: 378.375
Hydrophobic surface: 511.331	Hydrophilic surface: 156.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.