MMsINC Database Search


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MMsINC code: MMs01684161

Type: Neutral
Formula: C₂₂H₃₀N₂O₄S

SMILES:

S(=O)(=O)(NC(CC(C)C)C(=O)N(Cc1cc(OC)ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H30N2O4S/c1-16(2)13-21(23-29(26,27)20-11-9-17(3)10-12-20)22(25)24(4)15-18-7-6-8-19(14-18)28-5/h6-12,14,16,21,23H,13,15H2,1-5H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3301 kcal/mol

Physical Properties
Molecular Weight: 418.558 g/mol	logS: -5.14106	SlogP: 3.62162	Reactive groups: 0

Topological Properties
Globularity: 0.13089	Sterimol/B1: 2.93067	Sterimol/B2: 3.03861	Sterimol/B3: 4.91496
Sterimol/B4: 8.10812	Sterimol/L: 15.8245

Surface and Volume Properties
Accessible surface: 616.771	Positive charged surface: 410.191	Negative charged surface: 206.58	Volume: 407.875
Hydrophobic surface: 485.732	Hydrophilic surface: 131.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.