MMsINC Database Search


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MMsINC code: MMs03201532

Type: Neutral
Formula: C₁₁H₂₁N₃O₅S

SMILES:

S(CC(N)C(=O)NC(CCCCN)C(O)=O)CC(O)=O

InChI:

InChI=1/C11H21N3O5S/c12-4-2-1-3-8(11(18)19)14-10(17)7(13)5-20-6-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(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)=56.6866 kcal/mol

Physical Properties
Molecular Weight: 307.371 g/mol	logS: -0.7347	SlogP: -1.1701	Reactive groups: 0

Topological Properties
Globularity: 0.0919386	Sterimol/B1: 3.57426	Sterimol/B2: 4.40419	Sterimol/B3: 4.53973
Sterimol/B4: 6.18444	Sterimol/L: 17.694

Surface and Volume Properties
Accessible surface: 574.38	Positive charged surface: 403.691	Negative charged surface: 170.689	Volume: 277.625
Hydrophobic surface: 212.147	Hydrophilic surface: 362.233

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.