MMsINC Database Search


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MMsINC code: MMs01809404

Type: Ionized
Formula: C₇H₁₀NO₂S₂-

SMILES:

S1CC(NC12CCSC2)C(=O)[O-]

InChI:

InChI=1/C7H11NO2S2/c9-6(10)5-3-12-7(8-5)1-2-11-4-7/h5,8H,1-4H2,(H,9,10)/p-1/t5-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.27 kcal/mol

Physical Properties
Molecular Weight: 204.294 g/mol	logS: -2.15294	SlogP: -0.7255	Reactive groups: 0

Topological Properties
Globularity: 0.249328	Sterimol/B1: 2.52742	Sterimol/B2: 3.8182	Sterimol/B3: 4.62008
Sterimol/B4: 4.64102	Sterimol/L: 10.6974

Surface and Volume Properties
Accessible surface: 356.806	Positive charged surface: 199.975	Negative charged surface: 156.831	Volume: 172
Hydrophobic surface: 178.018	Hydrophilic surface: 178.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01809403
IBS-ZINC02228397