MMsINC Database Search


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MMsINC code: MMs02779189

Type: Neutral
Formula: C₂₂H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCC1)c1cccc(C)c1C)c1ccc(cc1)C

InChI:

InChI=1/C22H28N2O3S/c1-16-11-13-20(14-12-16)28(26,27)24(21-10-6-7-17(2)18(21)3)15-22(25)23-19-8-4-5-9-19/h6-7,10-14,19H,4-5,8-9,15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8597 kcal/mol

Physical Properties
Molecular Weight: 400.543 g/mol	logS: -5.3591	SlogP: 3.86596	Reactive groups: 0

Topological Properties
Globularity: 0.0848574	Sterimol/B1: 2.33386	Sterimol/B2: 3.14927	Sterimol/B3: 5.11669
Sterimol/B4: 9.6589	Sterimol/L: 17.3892

Surface and Volume Properties
Accessible surface: 662.329	Positive charged surface: 428.114	Negative charged surface: 234.216	Volume: 389.25
Hydrophobic surface: 585.155	Hydrophilic surface: 77.174

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.