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MMsINC code: MMs02450383

Type: Ionized
Formula: C₈H₁₂NO₂S-

SMILES:

S1CC(NC12CCCC2)C(=O)[O-]

InChI:

InChI=1/C8H13NO2S/c10-7(11)6-5-12-8(9-6)3-1-2-4-8/h6,9H,1-5H2,(H,10,11)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3047 kcal/mol

Physical Properties
Molecular Weight: 186.255 g/mol	logS: -1.76637	SlogP: -0.2884	Reactive groups: 0

Topological Properties
Globularity: 0.231866	Sterimol/B1: 2.77887	Sterimol/B2: 3.10859	Sterimol/B3: 4.34252
Sterimol/B4: 4.34881	Sterimol/L: 10.6695

Surface and Volume Properties
Accessible surface: 355.591	Positive charged surface: 216.736	Negative charged surface: 138.855	Volume: 169.5
Hydrophobic surface: 225.992	Hydrophilic surface: 129.599

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02450382
NCID-ZINC05224054