MMsINC Database Search


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MMsINC code: MMs00236444

Type: Neutral
Formula: C₁₉H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(N2CCC(CC2)C(=O)NC2CC2)cc1

InChI:

InChI=1/C19H27N3O3S/c23-19(20-16-3-4-16)15-9-13-21(14-10-15)17-5-7-18(8-6-17)26(24,25)22-11-1-2-12-22/h5-8,15-16H,1-4,9-14H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4556 kcal/mol

Physical Properties
Molecular Weight: 377.509 g/mol	logS: -2.81204	SlogP: 1.9661	Reactive groups: 0

Topological Properties
Globularity: 0.0587759	Sterimol/B1: 2.38832	Sterimol/B2: 3.58893	Sterimol/B3: 5.49752
Sterimol/B4: 5.6414	Sterimol/L: 19.3337

Surface and Volume Properties
Accessible surface: 653.685	Positive charged surface: 453.958	Negative charged surface: 199.726	Volume: 359.625
Hydrophobic surface: 500.486	Hydrophilic surface: 153.199

Pharmacophoric Properties
Hydrogen bond donors: 1	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.