MMsINC Database Search


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MMsINC code: MMs03616969

Type: Neutral
Formula: C₁₃H₂₃N₃O₅S

SMILES:

SCC(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)C)CC(O)=O

InChI:

InChI=1/C13H23N3O5S/c1-6(2)11(14)13(21)15-7(3)12(20)16-8(4-10(18)19)9(17)5-22/h6-8,11,22H,4-5,14H2,1-3H3,(H,15,21)(H,16,20)(H,18,19)/t7-,8+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1764 kcal/mol

Physical Properties
Molecular Weight: 333.409 g/mol	logS: -1.88257	SlogP: -1.0672	Reactive groups: 1

Topological Properties
Globularity: 0.0796785	Sterimol/B1: 2.1964	Sterimol/B2: 4.66423	Sterimol/B3: 5.39291
Sterimol/B4: 6.81296	Sterimol/L: 15.2308

Surface and Volume Properties
Accessible surface: 586.162	Positive charged surface: 356.963	Negative charged surface: 229.199	Volume: 305.375
Hydrophobic surface: 254.749	Hydrophilic surface: 331.413

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.