MMsINC Database Search


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MMsINC code: MMs03260342

Type: Ionized
Formula: C₆H₁₃O₃S₄-

SMILES:

S(CC(S)CS)CCCS(=O)(=O)[O-]

InChI:

InChI=1/C6H14O3S4/c7-13(8,9)3-1-2-12-5-6(11)4-10/h6,10-11H,1-5H2,(H,7,8,9)/p-1/t6-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8608 kcal/mol

Physical Properties
Molecular Weight: 261.431 g/mol	logS: -2.85318	SlogP: 0.8831	Reactive groups: 1

Topological Properties
Globularity: 0.0515458	Sterimol/B1: 2.95345	Sterimol/B2: 3.34273	Sterimol/B3: 3.52694
Sterimol/B4: 3.84919	Sterimol/L: 15.8579

Surface and Volume Properties
Accessible surface: 456.319	Positive charged surface: 204.464	Negative charged surface: 251.855	Volume: 210.125
Hydrophobic surface: 204.815	Hydrophilic surface: 251.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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

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Parent related molecule:

MMs03260341
PUBCHEM-ZINC05410924