MMsINC Database Search


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MMsINC code: MMs00241651

Type: Neutral
Formula: C₂₂H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N1c2c(CC1C)cccc2)Cc1ccccc1

InChI:

InChI=1/C22H26N2O3S/c1-17-15-20-9-5-6-10-21(20)24(17)22(25)19-11-13-23(14-12-19)28(26,27)16-18-7-3-2-4-8-18/h2-10,17,19H,11-16H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.711 kcal/mol

Physical Properties
Molecular Weight: 398.527 g/mol	logS: -3.95286	SlogP: 3.47257	Reactive groups: 0

Topological Properties
Globularity: 0.0400423	Sterimol/B1: 2.31049	Sterimol/B2: 3.29364	Sterimol/B3: 3.72454
Sterimol/B4: 8.11384	Sterimol/L: 18.9172

Surface and Volume Properties
Accessible surface: 640.369	Positive charged surface: 400.271	Negative charged surface: 240.098	Volume: 378.75
Hydrophobic surface: 554.921	Hydrophilic surface: 85.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.