MMsINC Database Search


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MMsINC code: MMs03210498

Type: Neutral
Formula: C₉H₁₇NO₃S

SMILES:

SCC(N(C(CC)C)C(=O)C)C(O)=O

InChI:

InChI=1/C9H17NO3S/c1-4-6(2)10(7(3)11)8(5-14)9(12)13/h6,8,14H,4-5H2,1-3H3,(H,12,13)/t6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6958 kcal/mol

Physical Properties
Molecular Weight: 219.305 g/mol	logS: -1.50497	SlogP: 1.0164	Reactive groups: 1

Topological Properties
Globularity: 0.535216	Sterimol/B1: 3.05536	Sterimol/B2: 3.7699	Sterimol/B3: 4.96448
Sterimol/B4: 5.3078	Sterimol/L: 9.621

Surface and Volume Properties
Accessible surface: 396.442	Positive charged surface: 253.208	Negative charged surface: 143.234	Volume: 208.875
Hydrophobic surface: 235.972	Hydrophilic surface: 160.47

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.