MMsINC Database Search


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MMsINC code: MMs02410702

Type: Ionized
Formula: C₉H₁₆NO₂S-

SMILES:

S1CC(NC1C(CC)CC)C(=O)[O-]

InChI:

InChI=1/C9H17NO2S/c1-3-6(4-2)8-10-7(5-13-8)9(11)12/h6-8,10H,3-5H2,1-2H3,(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)=33.5981 kcal/mol

Physical Properties
Molecular Weight: 202.298 g/mol	logS: -2.39641	SlogP: 0.2036	Reactive groups: 0

Topological Properties
Globularity: 0.130703	Sterimol/B1: 2.87488	Sterimol/B2: 3.21106	Sterimol/B3: 3.42449
Sterimol/B4: 5.67856	Sterimol/L: 12.2253

Surface and Volume Properties
Accessible surface: 399.955	Positive charged surface: 246.991	Negative charged surface: 152.964	Volume: 199.875
Hydrophobic surface: 234.079	Hydrophilic surface: 165.876

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:

MMs02410701
NCID-ZINC04829952