MMsINC Database Search


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MMsINC code: MMs02005911

Type: Ionized
Formula: C₁₄H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N(CC(=O)[O-])C

InChI:

InChI=1/C14H18N2O5S/c1-15(10-13(17)18)14(19)11-4-6-12(7-5-11)22(20,21)16-8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4766 kcal/mol

Physical Properties
Molecular Weight: 325.365 g/mol	logS: -2.14725	SlogP: -0.707	Reactive groups: 0

Topological Properties
Globularity: 0.102623	Sterimol/B1: 3.42923	Sterimol/B2: 3.60529	Sterimol/B3: 4.21825
Sterimol/B4: 5.3736	Sterimol/L: 16.3487

Surface and Volume Properties
Accessible surface: 533.448	Positive charged surface: 319.759	Negative charged surface: 213.69	Volume: 284.625
Hydrophobic surface: 349.047	Hydrophilic surface: 184.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02005910
IFLAB-ZINC03866352