MMsINC Database Search


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MMsINC code: MMs02342712

Type: Neutral
Formula: C₆H₁₁NO₂S₂

SMILES:

S(CCC(O)=O)C(=S)NCC

InChI:

InChI=1/C6H11NO2S2/c1-2-7-6(10)11-4-3-5(8)9/h2-4H2,1H3,(H,7,10)(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.94233 kcal/mol

Physical Properties
Molecular Weight: 193.291 g/mol	logS: -2.25088	SlogP: 1.0887	Reactive groups: 0

Topological Properties
Globularity: 0.0223372	Sterimol/B1: 2.37474	Sterimol/B2: 2.37575	Sterimol/B3: 3.04294
Sterimol/B4: 4.29868	Sterimol/L: 14.5104

Surface and Volume Properties
Accessible surface: 391.03	Positive charged surface: 228.515	Negative charged surface: 162.515	Volume: 172.75
Hydrophobic surface: 160.471	Hydrophilic surface: 230.559

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02342713
NCID-ZINC01717220