MMsINC Database Search


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MMsINC code: MMs02223300

Type: Neutral
Formula: C₁₀H₁₇NO₂S

SMILES:

S1CC(NC12CCCC2)C(OCC)=O

InChI:

InChI=1/C10H17NO2S/c1-2-13-9(12)8-7-14-10(11-8)5-3-4-6-10/h8,11H,2-7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5427 kcal/mol

Physical Properties
Molecular Weight: 215.317 g/mol	logS: -2.24546	SlogP: 1.5248	Reactive groups: 0

Topological Properties
Globularity: 0.0867684	Sterimol/B1: 3.09363	Sterimol/B2: 3.53147	Sterimol/B3: 3.77045
Sterimol/B4: 3.77512	Sterimol/L: 14.1201

Surface and Volume Properties
Accessible surface: 435.844	Positive charged surface: 312.142	Negative charged surface: 123.703	Volume: 211.25
Hydrophobic surface: 330.978	Hydrophilic surface: 104.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.