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CHEMDIV-ZINC04101745

MMsINC code: MMs00926360

Type: Ionized
Formula: C₁₉H₃₆N₃O₃S+

SMILES:

S(CCC(NC(=O)C1CCC(CC1)C)C(=O)NCC[NH+]1CCOCC1)C

InChI:

InChI=1/C19H35N3O3S/c1-15-3-5-16(6-4-15)18(23)21-17(7-14-26-2)19(24)20-8-9-22-10-12-25-13-11-22/h15-17H,3-14H2,1-2H3,(H,20,24)(H,21,23)/p+1/t15-,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3889 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.581 g/mol	logS: -3.66405	SlogP: 0.0819	Reactive groups: 0

Topological Properties
Globularity: 0.0704117	Sterimol/B1: 2.49498	Sterimol/B2: 3.35561	Sterimol/B3: 4.94682
Sterimol/B4: 10.4614	Sterimol/L: 19.5836

Surface and Volume Properties
Accessible surface: 718.176	Positive charged surface: 562.073	Negative charged surface: 156.103	Volume: 399.375
Hydrophobic surface: 548.39	Hydrophilic surface: 169.786

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00926359
CHEMDIV-ZINC04101745