MMsINC Database Search


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MMsINC code: MMs02458632

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2636 kcal/mol

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

Topological Properties
Globularity: 0.0897523	Sterimol/B1: 2.22619	Sterimol/B2: 2.76117	Sterimol/B3: 3.66689
Sterimol/B4: 6.36422	Sterimol/L: 12.0946

Surface and Volume Properties
Accessible surface: 394.347	Positive charged surface: 230.971	Negative charged surface: 163.376	Volume: 180.25
Hydrophobic surface: 230.243	Hydrophilic surface: 164.104

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:

MMs02458631
NCID-ZINC05395387