MMsINC Database Search


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MMsINC code: MMs02718039

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccc(cc1)C)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H24N2O3S/c1-3-24(16-22(25)23-15-18-10-8-17(2)9-11-18)28(26,27)21-13-12-19-6-4-5-7-20(19)14-21/h4-14H,3,15-16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3157 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -5.91792	SlogP: 3.74162	Reactive groups: 0

Topological Properties
Globularity: 0.0486349	Sterimol/B1: 2.17538	Sterimol/B2: 2.44252	Sterimol/B3: 5.74177
Sterimol/B4: 7.53445	Sterimol/L: 20.8197

Surface and Volume Properties
Accessible surface: 684.589	Positive charged surface: 386.38	Negative charged surface: 288.7	Volume: 381.125
Hydrophobic surface: 566.707	Hydrophilic surface: 117.882

Pharmacophoric Properties
Hydrogen bond donors: 1	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.