MMsINC Database Search


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MMsINC code: MMs02771873

Type: Neutral
Formula: C₂₀H₃₀N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)CCC(=O)NC1CCCC1

InChI:

InChI=1/C20H30N2O3S/c23-20(21-17-6-4-5-7-17)15-12-16-10-13-19(14-11-16)26(24,25)22-18-8-2-1-3-9-18/h10-11,13-14,17-18,22H,1-9,12,15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7775 kcal/mol

Physical Properties
Molecular Weight: 378.537 g/mol	logS: -3.73944	SlogP: 3.28897	Reactive groups: 0

Topological Properties
Globularity: 0.0402466	Sterimol/B1: 2.69474	Sterimol/B2: 3.7598	Sterimol/B3: 5.13297
Sterimol/B4: 6.32852	Sterimol/L: 20.4381

Surface and Volume Properties
Accessible surface: 673.598	Positive charged surface: 467.248	Negative charged surface: 206.351	Volume: 369.625
Hydrophobic surface: 556.257	Hydrophilic surface: 117.341

Pharmacophoric Properties
Hydrogen bond donors: 2	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.