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CHEMDIV-ZINC03958535

MMsINC code: MMs00921781

Type: Ionized
Formula: C₁₉H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCC[NH+](Cc1ccccc1)C)CCC

InChI:

InChI=1/C19H31N3O3S/c1-3-14-26(24,25)22-12-7-10-18(16-22)19(23)20-11-13-21(2)15-17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-16H2,1-2H3,(H,20,23)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.641 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.549 g/mol	logS: -2.12639	SlogP: 0.5357	Reactive groups: 0

Topological Properties
Globularity: 0.0329153	Sterimol/B1: 3.27878	Sterimol/B2: 3.56959	Sterimol/B3: 4.00703
Sterimol/B4: 5.03683	Sterimol/L: 23.3454

Surface and Volume Properties
Accessible surface: 697.382	Positive charged surface: 502.384	Negative charged surface: 194.999	Volume: 383.625
Hydrophobic surface: 547.216	Hydrophilic surface: 150.166

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00921780
CHEMDIV-ZINC03958535