MMsINC Database Search


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MMsINC code: MMs00290236

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)=22.8598 kcal/mol

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

Topological Properties
Globularity: 0.054819	Sterimol/B1: 2.6576	Sterimol/B2: 3.24214	Sterimol/B3: 4.36493
Sterimol/B4: 6.64407	Sterimol/L: 17.6626

Surface and Volume Properties
Accessible surface: 569.976	Positive charged surface: 389.365	Negative charged surface: 180.611	Volume: 285.5
Hydrophobic surface: 310.125	Hydrophilic surface: 259.851

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.