MMsINC Database Search


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MMsINC code: MMs03263506

Type: Ionized
Formula: C₈H₁₃N₂O₃S-

SMILES:

[S-]CC([NH3+])C(=O)N1CCCC1C(=O)[O-]

InChI:

InChI=1/C8H14N2O3S/c9-5(4-14)7(11)10-3-1-2-6(10)8(12)13/h5-6,14H,1-4,9H2,(H,12,13)/p-1/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9017 kcal/mol

Physical Properties
Molecular Weight: 217.269 g/mol	logS: -1.25502	SlogP: -3.1153	Reactive groups: 0

Topological Properties
Globularity: 0.17062	Sterimol/B1: 2.33497	Sterimol/B2: 2.70673	Sterimol/B3: 4.08925
Sterimol/B4: 6.21549	Sterimol/L: 11.697

Surface and Volume Properties
Accessible surface: 398.464	Positive charged surface: 222.24	Negative charged surface: 176.224	Volume: 192.75
Hydrophobic surface: 177.563	Hydrophilic surface: 220.901

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

MMs03263505
PUBCHEM-ZINC05419873