MMsINC Database Search


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MMsINC code: MMs00803364

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2288 kcal/mol

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

Topological Properties
Globularity: 0.114061	Sterimol/B1: 2.594	Sterimol/B2: 3.59252	Sterimol/B3: 3.74398
Sterimol/B4: 4.62096	Sterimol/L: 14.2582

Surface and Volume Properties
Accessible surface: 429.708	Positive charged surface: 288.354	Negative charged surface: 141.354	Volume: 222.375
Hydrophobic surface: 278.958	Hydrophilic surface: 150.75

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:

MMs00803363
CHEMBRIDGE-ZINC04855389