MMsINC Database Search


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MMsINC code: MMs00177310

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N(Cc1ccccc1)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C22H28N2O4S/c1-17-15-20(9-10-21(17)28-3)29(26,27)24-13-11-19(12-14-24)22(25)23(2)16-18-7-5-4-6-8-18/h4-10,15,19H,11-14,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5107 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -3.65263	SlogP: 3.32932	Reactive groups: 0

Topological Properties
Globularity: 0.0751736	Sterimol/B1: 2.04863	Sterimol/B2: 4.33117	Sterimol/B3: 4.88734
Sterimol/B4: 7.57758	Sterimol/L: 19.5746

Surface and Volume Properties
Accessible surface: 685.248	Positive charged surface: 468.519	Negative charged surface: 216.729	Volume: 400
Hydrophobic surface: 599.04	Hydrophilic surface: 86.208

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.