MMsINC Database Search


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MMsINC code: MMs01345184

Type: Neutral
Formula: C₂₂H₂₅NO₄S

SMILES:

s1cccc1C(=O)CCC(OCC(=O)N1CCC(CC1)Cc1ccccc1)=O

InChI:

InChI=1/C22H25NO4S/c24-19(20-7-4-14-28-20)8-9-22(26)27-16-21(25)23-12-10-18(11-13-23)15-17-5-2-1-3-6-17/h1-7,14,18H,8-13,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9243 kcal/mol

Physical Properties
Molecular Weight: 399.511 g/mol	logS: -4.50658	SlogP: 3.73547	Reactive groups: 1

Topological Properties
Globularity: 0.0199641	Sterimol/B1: 2.51054	Sterimol/B2: 2.98843	Sterimol/B3: 3.9198
Sterimol/B4: 8.22305	Sterimol/L: 22.6528

Surface and Volume Properties
Accessible surface: 708.33	Positive charged surface: 422.888	Negative charged surface: 285.442	Volume: 383.875
Hydrophobic surface: 597.893	Hydrophilic surface: 110.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.