MMsINC Database Search


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MMsINC code: MMs00483031

Type: Neutral
Formula: C₁₁H₂₂N₂O₃S

SMILES:

S(CCC(N)C(=O)NC(C(CC)C)C(O)=O)C

InChI:

InChI=1/C11H22N2O3S/c1-4-7(2)9(11(15)16)13-10(14)8(12)5-6-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3591 kcal/mol

Physical Properties
Molecular Weight: 262.374 g/mol	logS: -1.88993	SlogP: 0.6823	Reactive groups: 0

Topological Properties
Globularity: 0.0890231	Sterimol/B1: 2.53208	Sterimol/B2: 3.16883	Sterimol/B3: 4.96392
Sterimol/B4: 5.58239	Sterimol/L: 16.3434

Surface and Volume Properties
Accessible surface: 513.004	Positive charged surface: 343.227	Negative charged surface: 169.777	Volume: 257.125
Hydrophobic surface: 284.991	Hydrophilic surface: 228.013

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.