MMsINC Database Search


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MMsINC code: MMs03076990

Type: Ionized
Formula: C₈H₁₂NO₃S-

SMILES:

SCCC(=O)N1CCCC1C(=O)[O-]

InChI:

InChI=1/C8H13NO3S/c10-7(3-5-13)9-4-1-2-6(9)8(11)12/h6,13H,1-5H2,(H,11,12)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2637 kcal/mol

Physical Properties
Molecular Weight: 202.254 g/mol	logS: -1.33617	SlogP: -0.9528	Reactive groups: 1

Topological Properties
Globularity: 0.0897746	Sterimol/B1: 2.22619	Sterimol/B2: 2.76155	Sterimol/B3: 3.66684
Sterimol/B4: 6.36332	Sterimol/L: 12.0953

Surface and Volume Properties
Accessible surface: 394.384	Positive charged surface: 230.262	Negative charged surface: 164.122	Volume: 180.125
Hydrophobic surface: 231.74	Hydrophilic surface: 162.644

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03076989
PUBCHEM-ZINC03814167