MMsINC Database Search


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MMsINC code: MMs00290237

Type: Neutral
Formula: C₁₃H₂₂N₂O₄S

SMILES:

S(CC(N)C(O)=O)C1CC(=O)N(CCCCCC)C1=O

InChI:

InChI=1/C13H22N2O4S/c1-2-3-4-5-6-15-11(16)7-10(12(15)17)20-8-9(14)13(18)19/h9-10H,2-8,14H2,1H3,(H,18,19)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7333 kcal/mol

Physical Properties
Molecular Weight: 302.395 g/mol	logS: -2.82891	SlogP: 0.8393	Reactive groups: 0

Topological Properties
Globularity: 0.0595092	Sterimol/B1: 2.58243	Sterimol/B2: 3.25914	Sterimol/B3: 4.22849
Sterimol/B4: 7.70102	Sterimol/L: 16.5796

Surface and Volume Properties
Accessible surface: 569.863	Positive charged surface: 388.799	Negative charged surface: 181.063	Volume: 286.25
Hydrophobic surface: 309.464	Hydrophilic surface: 260.399

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.