MMsINC Database Search


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MMsINC code: MMs03201385

Type: Neutral
Formula: C₁₁H₂₁N₃O₅S

SMILES:

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

InChI:

InChI=1/C11H21N3O5S/c12-4-1-2-9(15)14-8(11(18)19)3-5-20-6-7(13)10(16)17/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2771 kcal/mol

Physical Properties
Molecular Weight: 307.371 g/mol	logS: -0.41485	SlogP: -1.1701	Reactive groups: 0

Topological Properties
Globularity: 0.0523621	Sterimol/B1: 3.07995	Sterimol/B2: 3.65801	Sterimol/B3: 3.95389
Sterimol/B4: 7.83575	Sterimol/L: 16.3272

Surface and Volume Properties
Accessible surface: 584.41	Positive charged surface: 410.204	Negative charged surface: 174.206	Volume: 276.875
Hydrophobic surface: 222.579	Hydrophilic surface: 361.831

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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.