MMsINC Database Search


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MMsINC code: MMs01314346

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=C)c2c3c(ccc2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9123 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.95688	SlogP: 4.9531	Reactive groups: 1

Topological Properties
Globularity: 0.254065	Sterimol/B1: 2.77844	Sterimol/B2: 4.48327	Sterimol/B3: 6.28177
Sterimol/B4: 7.26525	Sterimol/L: 13.5608

Surface and Volume Properties
Accessible surface: 636.626	Positive charged surface: 361.018	Negative charged surface: 268.337	Volume: 373.25
Hydrophobic surface: 498.279	Hydrophilic surface: 138.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.