MMsINC Database Search


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MMsINC code: MMs00482412

Type: Ionized
Formula: C₁₀H₁₉N₂O₃S₂-

SMILES:

S(CCC(N)C(=O)NC(CCSC)C(=O)[O-])C

InChI:

InChI=1/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0393 kcal/mol

Physical Properties
Molecular Weight: 279.405 g/mol	logS: -2.09806	SlogP: -0.9454	Reactive groups: 0

Topological Properties
Globularity: 0.0602926	Sterimol/B1: 3.19576	Sterimol/B2: 3.61315	Sterimol/B3: 4.89292
Sterimol/B4: 6.1668	Sterimol/L: 15.4562

Surface and Volume Properties
Accessible surface: 526.594	Positive charged surface: 294.719	Negative charged surface: 231.875	Volume: 260.375
Hydrophobic surface: 288.26	Hydrophilic surface: 238.334

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00482411
BACHEM-ZINC01605257