MMsINC Database Search


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MMsINC code: MMs01507216

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)Cc1ccccc1OC)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3002 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.34145	SlogP: 2.38761	Reactive groups: 0

Topological Properties
Globularity: 0.0700014	Sterimol/B1: 3.52892	Sterimol/B2: 3.83335	Sterimol/B3: 4.87037
Sterimol/B4: 6.48062	Sterimol/L: 18.9304

Surface and Volume Properties
Accessible surface: 677.898	Positive charged surface: 448.666	Negative charged surface: 229.233	Volume: 379.75
Hydrophobic surface: 598.5	Hydrophilic surface: 79.398

Pharmacophoric Properties
Hydrogen bond donors: 0	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.