MMsINC Database Search


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MMsINC code: MMs03266825

Type: Neutral
Formula: C₇H₁₃NO₂S₂

SMILES:

S1CCSC1CCC(N)C(O)=O

InChI:

InChI=1/C7H13NO2S2/c8-5(7(9)10)1-2-6-11-3-4-12-6/h5-6H,1-4,8H2,(H,9,10)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9674 kcal/mol

Physical Properties
Molecular Weight: 207.318 g/mol	logS: -1.69461	SlogP: 0.9846	Reactive groups: 0

Topological Properties
Globularity: 0.0969558	Sterimol/B1: 2.49397	Sterimol/B2: 2.59001	Sterimol/B3: 4.30078
Sterimol/B4: 4.48932	Sterimol/L: 12.5106

Surface and Volume Properties
Accessible surface: 395.789	Positive charged surface: 255.73	Negative charged surface: 140.059	Volume: 181.75
Hydrophobic surface: 177.139	Hydrophilic surface: 218.65

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.