MMsINC Database Search


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MMsINC code: MMs01677794

Type: Neutral
Formula: C₂₃H₂₆N₂O₂S

SMILES:

S(=O)(=O)(NC(CNCC(C)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H26N2O2S/c1-19(20-11-5-2-6-12-20)17-24-18-23(21-13-7-3-8-14-21)25-28(26,27)22-15-9-4-10-16-22/h2-16,19,23-25H,17-18H2,1H3/t19-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9767 kcal/mol

Physical Properties
Molecular Weight: 394.539 g/mol	logS: -4.78884	SlogP: 4.195	Reactive groups: 0

Topological Properties
Globularity: 0.131251	Sterimol/B1: 3.00769	Sterimol/B2: 5.66131	Sterimol/B3: 5.70146
Sterimol/B4: 6.74939	Sterimol/L: 16.5515

Surface and Volume Properties
Accessible surface: 666.549	Positive charged surface: 384.27	Negative charged surface: 282.279	Volume: 391.625
Hydrophobic surface: 583.503	Hydrophilic surface: 83.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.