MMsINC Database Search


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MMsINC code: MMs02058648

Type: Neutral
Formula: C₂₁H₂₁NO₄S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)COc1ccccc1

InChI:

InChI=1/C21H21NO4S2/c1-16-9-11-18(12-10-16)28(24,25)20(19-8-5-13-27-19)14-22-21(23)15-26-17-6-3-2-4-7-17/h2-13,20H,14-15H2,1H3,(H,22,23)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2747 kcal/mol

Physical Properties
Molecular Weight: 415.534 g/mol	logS: -5.59135	SlogP: 3.86222	Reactive groups: 0

Topological Properties
Globularity: 0.0304222	Sterimol/B1: 2.31305	Sterimol/B2: 3.59989	Sterimol/B3: 4.12221
Sterimol/B4: 8.43824	Sterimol/L: 19.9837

Surface and Volume Properties
Accessible surface: 676.399	Positive charged surface: 364.777	Negative charged surface: 311.622	Volume: 377.75
Hydrophobic surface: 582.095	Hydrophilic surface: 94.304

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.