MMsINC Database Search


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MMsINC code: MMs02764995

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccccc1)c1cc(ccc1OC)C

InChI:

InChI=1/C22H28N2O4S/c1-17-8-9-20(28-2)21(16-17)29(26,27)24-14-11-19(12-15-24)22(25)23-13-10-18-6-4-3-5-7-18/h3-9,16,19H,10-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3598 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -4.13354	SlogP: 2.76319	Reactive groups: 0

Topological Properties
Globularity: 0.119392	Sterimol/B1: 2.18675	Sterimol/B2: 3.22022	Sterimol/B3: 6.22363
Sterimol/B4: 9.01337	Sterimol/L: 17.6112

Surface and Volume Properties
Accessible surface: 686.299	Positive charged surface: 452.315	Negative charged surface: 233.983	Volume: 399.125
Hydrophobic surface: 591.019	Hydrophilic surface: 95.28

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.