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MMsINC code: MMs00484149

Type: Neutral
Formula: C₁₁H₂₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C11H22N2O3S/c1-4-7(2)9(12)10(14)13-8(11(15)16)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)=55.1408 kcal/mol

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

Topological Properties
Globularity: 0.121005	Sterimol/B1: 2.42946	Sterimol/B2: 4.16135	Sterimol/B3: 5.10888
Sterimol/B4: 6.38951	Sterimol/L: 14.8188

Surface and Volume Properties
Accessible surface: 507.21	Positive charged surface: 328.683	Negative charged surface: 178.527	Volume: 255.875
Hydrophobic surface: 273.826	Hydrophilic surface: 233.384

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.