MMsINC Database Search


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MMsINC code: MMs01999918

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cc(cc2)C)c1N1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O2S/c1-16-6-9-18(10-7-16)27(25,26)21-15-23-20-11-8-17(2)14-19(20)22(21)24-12-4-3-5-13-24/h6-11,14-15H,3-5,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.445 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.56737	SlogP: 4.67474	Reactive groups: 0

Topological Properties
Globularity: 0.212937	Sterimol/B1: 2.30516	Sterimol/B2: 5.56433	Sterimol/B3: 5.69563
Sterimol/B4: 6.8425	Sterimol/L: 14.8609

Surface and Volume Properties
Accessible surface: 586.267	Positive charged surface: 361.49	Negative charged surface: 221.703	Volume: 362.375
Hydrophobic surface: 506.77	Hydrophilic surface: 79.497

Pharmacophoric Properties
Hydrogen bond donors: 0	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.