MMsINC Database Search


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MMsINC code: MMs00998376

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCCN(C(=O)CC)C1c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O4S/c1-4-20(24)22-14-5-15-23(21(22)17-8-10-18(27-3)11-9-17)28(25,26)19-12-6-16(2)7-13-19/h6-13,21H,4-5,14-15H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.132 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.09769	SlogP: 3.43092	Reactive groups: 0

Topological Properties
Globularity: 0.53667	Sterimol/B1: 2.49409	Sterimol/B2: 2.92433	Sterimol/B3: 8.55487
Sterimol/B4: 8.80735	Sterimol/L: 12.7048

Surface and Volume Properties
Accessible surface: 596.34	Positive charged surface: 415.455	Negative charged surface: 180.886	Volume: 370.625
Hydrophobic surface: 508.309	Hydrophilic surface: 88.031

Pharmacophoric Properties
Hydrogen bond donors: 0	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.