MMsINC Database Search


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MMsINC code: MMs00031156

Type: Neutral
Formula: C₂₂H₃₃NO₃S

SMILES:

S1CCN(CC1)C(=O)C(C)C1Cc2c(CC1)c(cc(OCCOC)c2C)C

InChI:

InChI=1/C22H33NO3S/c1-15-13-21(26-10-9-25-4)17(3)20-14-18(5-6-19(15)20)16(2)22(24)23-7-11-27-12-8-23/h13,16,18H,5-12,14H2,1-4H3/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.63 kcal/mol

Physical Properties
Molecular Weight: 391.576 g/mol	logS: -4.94063	SlogP: 3.64498	Reactive groups: 0

Topological Properties
Globularity: 0.045072	Sterimol/B1: 1.99873	Sterimol/B2: 3.11707	Sterimol/B3: 3.78318
Sterimol/B4: 9.28558	Sterimol/L: 19.2312

Surface and Volume Properties
Accessible surface: 684.992	Positive charged surface: 521.007	Negative charged surface: 163.985	Volume: 396.25
Hydrophobic surface: 599.561	Hydrophilic surface: 85.431

Pharmacophoric Properties
Hydrogen bond donors: 0	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.