MMsINC Database Search


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MMsINC code: MMs00445559

Type: Ionized
Formula: C₉H₁₄NO₂S-

SMILES:

S1CC(NC12CCCCC2)C(=O)[O-]

InChI:

InChI=1/C9H15NO2S/c11-8(12)7-6-13-9(10-7)4-2-1-3-5-9/h7,10H,1-6H2,(H,11,12)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.851 kcal/mol

Physical Properties
Molecular Weight: 200.282 g/mol	logS: -2.28159	SlogP: 0.1017	Reactive groups: 0

Topological Properties
Globularity: 0.2358	Sterimol/B1: 3.35045	Sterimol/B2: 3.37983	Sterimol/B3: 3.93966
Sterimol/B4: 3.97521	Sterimol/L: 11.0573

Surface and Volume Properties
Accessible surface: 378.219	Positive charged surface: 243.192	Negative charged surface: 135.027	Volume: 186.375
Hydrophobic surface: 246.495	Hydrophilic surface: 131.724

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:

MMs00445558
AURORAFEINCHEMIE-ZINC00039918