MMsINC Database Search


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MMsINC code: MMs02865253

Type: Ionized
Formula: C₁₁H₂₀NO₃S₂-

SMILES:

S(C(SCC)CCC(NC(=O)C)C(=O)[O-])CC

InChI:

InChI=1/C11H21NO3S2/c1-4-16-10(17-5-2)7-6-9(11(14)15)12-8(3)13/h9-10H,4-7H2,1-3H3,(H,12,13)(H,14,15)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9403 kcal/mol

Physical Properties
Molecular Weight: 278.417 g/mol	logS: -2.94921	SlogP: 0.8535	Reactive groups: 0

Topological Properties
Globularity: 0.165464	Sterimol/B1: 2.24975	Sterimol/B2: 3.42391	Sterimol/B3: 4.3947
Sterimol/B4: 8.82888	Sterimol/L: 12.8222

Surface and Volume Properties
Accessible surface: 531.096	Positive charged surface: 328.353	Negative charged surface: 202.744	Volume: 269.625
Hydrophobic surface: 319.408	Hydrophilic surface: 211.688

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:

MMs02865252
PUBCHEM-ZINC02047076