MMsINC Database Search


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MMsINC code: MMs02416030

Type: Ionized
Formula: C₁₀H₁₆NO₃S₂-

SMILES:

S1SCCC1CCCCC(=O)NCC(=O)[O-]

InChI:

InChI=1/C10H17NO3S2/c12-9(11-7-10(13)14)4-2-1-3-8-5-6-15-16-8/h8H,1-7H2,(H,11,12)(H,13,14)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.741 kcal/mol

Physical Properties
Molecular Weight: 262.374 g/mol	logS: -2.95292	SlogP: 0.5666	Reactive groups: 1

Topological Properties
Globularity: 0.0266667	Sterimol/B1: 2.50264	Sterimol/B2: 2.98413	Sterimol/B3: 3.45609
Sterimol/B4: 4.33504	Sterimol/L: 17.8067

Surface and Volume Properties
Accessible surface: 495.776	Positive charged surface: 294.51	Negative charged surface: 201.267	Volume: 235.75
Hydrophobic surface: 265.223	Hydrophilic surface: 230.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02416029
NCID-ZINC04917349