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MMsINC code: MMs02228251

Type: Ionized
Formula: C₉H₁₆NO₂S-

SMILES:

S1CC(NC1CCCCC)C(=O)[O-]

InChI:

InChI=1/C9H17NO2S/c1-2-3-4-5-8-10-7(6-13-8)9(11)12/h7-8,10H,2-6H2,1H3,(H,11,12)/p-1/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0725 kcal/mol

Physical Properties
Molecular Weight: 202.298 g/mol	logS: -2.70986	SlogP: 0.3477	Reactive groups: 0

Topological Properties
Globularity: 0.0547525	Sterimol/B1: 2.94524	Sterimol/B2: 3.35709	Sterimol/B3: 3.41205
Sterimol/B4: 4.07933	Sterimol/L: 15.1297

Surface and Volume Properties
Accessible surface: 427.888	Positive charged surface: 277.37	Negative charged surface: 150.519	Volume: 197.5
Hydrophobic surface: 267.032	Hydrophilic surface: 160.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs02228250
NCID-ZINC01567152