MMsINC Database Search


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MMsINC code: MMs00803362

Type: Ionized
Formula: C₁₁H₁₈NO₂S-

SMILES:

S1CC(NC12CCC(CC2)CC)C(=O)[O-]

InChI:

InChI=1/C11H19NO2S/c1-2-8-3-5-11(6-4-8)12-9(7-15-11)10(13)14/h8-9,12H,2-7H2,1H3,(H,13,14)/p-1/t8-,9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8983 kcal/mol

Physical Properties
Molecular Weight: 228.336 g/mol	logS: -3.31203	SlogP: 0.7378	Reactive groups: 0

Topological Properties
Globularity: 0.0966758	Sterimol/B1: 3.09523	Sterimol/B2: 3.26608	Sterimol/B3: 3.80108
Sterimol/B4: 4.37406	Sterimol/L: 14.4058

Surface and Volume Properties
Accessible surface: 426.973	Positive charged surface: 284.002	Negative charged surface: 142.97	Volume: 221.625
Hydrophobic surface: 280.574	Hydrophilic surface: 146.399

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

search links for this molecule:

Parent related molecule:

MMs00803361
CHEMBRIDGE-ZINC04855385