MMsINC Database Search


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MMsINC code: MMs03810850

Type: Neutral
Formula: C₉H₁₉NO₂S

SMILES:

S(CC(N)C(O)=O)CCCCCC

InChI:

InChI=1/C9H19NO2S/c1-2-3-4-5-6-13-7-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.013 kcal/mol

Physical Properties
Molecular Weight: 205.322 g/mol	logS: -2.34426	SlogP: 1.7118	Reactive groups: 0

Topological Properties
Globularity: 0.0321509	Sterimol/B1: 2.85303	Sterimol/B2: 3.03875	Sterimol/B3: 3.54008
Sterimol/B4: 3.56567	Sterimol/L: 16.3408

Surface and Volume Properties
Accessible surface: 464.555	Positive charged surface: 339.895	Negative charged surface: 124.66	Volume: 211.125
Hydrophobic surface: 269.286	Hydrophilic surface: 195.269

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.