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MMsINC code: MMs01718527

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6401 kcal/mol

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

Topological Properties
Globularity: 0.114142	Sterimol/B1: 3.21556	Sterimol/B2: 3.85598	Sterimol/B3: 4.05077
Sterimol/B4: 6.01711	Sterimol/L: 15.2711

Surface and Volume Properties
Accessible surface: 531.841	Positive charged surface: 309.438	Negative charged surface: 222.403	Volume: 291.75
Hydrophobic surface: 384.925	Hydrophilic surface: 146.916

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

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Parent related molecule:

MMs01718526
ENAMINE-ZINC07003072