MMsINC Database Search


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MMsINC code: MMs02207251

Type: Neutral
Formula: C₁₁H₂₀N₂O₄S

SMILES:

S1CC(NC(=O)N)C(O)C1CCCCC(OC)=O

InChI:

InChI=1/C11H20N2O4S/c1-17-9(14)5-3-2-4-8-10(15)7(6-18-8)13-11(12)16/h7-8,10,15H,2-6H2,1H3,(H3,12,13,16)/t7-,8+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5928 kcal/mol

Physical Properties
Molecular Weight: 276.357 g/mol	logS: -1.5439	SlogP: 0.233	Reactive groups: 1

Topological Properties
Globularity: 0.0354346	Sterimol/B1: 2.99319	Sterimol/B2: 3.04382	Sterimol/B3: 3.53701
Sterimol/B4: 3.91974	Sterimol/L: 19.0659

Surface and Volume Properties
Accessible surface: 526.142	Positive charged surface: 395.921	Negative charged surface: 130.221	Volume: 255
Hydrophobic surface: 288.218	Hydrophilic surface: 237.924

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