MMsINC Database Search


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MMsINC code: MMs02851736

Type: Ionized
Formula: C₆H₁₅N₂O₂S₂+

SMILES:

S(C(SCC[NH3+])C(=O)[O-])CC[NH3+]

InChI:

InChI=1/C6H14N2O2S2/c7-1-3-11-6(5(9)10)12-4-2-8/h6H,1-4,7-8H2,(H,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.20388 kcal/mol

Physical Properties
Molecular Weight: 211.33 g/mol	logS: -1.04526	SlogP: -2.9874	Reactive groups: 0

Topological Properties
Globularity: 0.0685711	Sterimol/B1: 2.4656	Sterimol/B2: 3.17038	Sterimol/B3: 4.19577
Sterimol/B4: 4.80135	Sterimol/L: 12.9829

Surface and Volume Properties
Accessible surface: 405.115	Positive charged surface: 300.652	Negative charged surface: 104.463	Volume: 189.5
Hydrophobic surface: 148.866	Hydrophilic surface: 256.249

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

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:

MMs02851735
PUBCHEM-ZINC02015381