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MMsINC code: MMs01013923

Type: Ionized
Formula: C₁₄H₁₉N₂O₄S-

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)N1CC(CCC1)C(=O)[O-]

InChI:

InChI=1/C14H20N2O4S/c1-2-16(13-8-4-3-5-9-13)21(19,20)15-10-6-7-12(11-15)14(17)18/h3-5,8-9,12H,2,6-7,10-11H2,1H3,(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.52965 kcal/mol

Physical Properties
Molecular Weight: 311.382 g/mol	logS: -1.96367	SlogP: 0.2196	Reactive groups: 0

Topological Properties
Globularity: 0.143193	Sterimol/B1: 1.9893	Sterimol/B2: 2.49497	Sterimol/B3: 6.11158
Sterimol/B4: 6.14745	Sterimol/L: 15.3593

Surface and Volume Properties
Accessible surface: 506.102	Positive charged surface: 291.503	Negative charged surface: 214.599	Volume: 282.5
Hydrophobic surface: 351.406	Hydrophilic surface: 154.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs01013922
CHEMDIV-ZINC06751055