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MMsINC code: MMs01718525

Type: Ionized
Formula: C₁₅H₂₀N₂O₄S

SMILES:

S1(=O)(=O)CC([NH+]2CCN(CC2)C(=O)c2ccccc2)C([O-])C1

InChI:

InChI=1/C15H19N2O4S/c18-14-11-22(20,21)10-13(14)16-6-8-17(9-7-16)15(19)12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/q-1/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.96 kcal/mol

Physical Properties
Molecular Weight: 324.401 g/mol	logS: -1.57635	SlogP: -1.3766	Reactive groups: 0

Topological Properties
Globularity: 0.0887539	Sterimol/B1: 3.38138	Sterimol/B2: 3.62493	Sterimol/B3: 3.74402
Sterimol/B4: 5.91295	Sterimol/L: 16.0478

Surface and Volume Properties
Accessible surface: 534.055	Positive charged surface: 315.707	Negative charged surface: 218.347	Volume: 291.5
Hydrophobic surface: 384.308	Hydrophilic surface: 149.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01718524
ENAMINE-ZINC07003070