MMsINC Database Search


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MMsINC code: MMs02329774

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5319 kcal/mol

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

Topological Properties
Globularity: 0.0633691	Sterimol/B1: 2.81142	Sterimol/B2: 2.81367	Sterimol/B3: 3.10729
Sterimol/B4: 4.72412	Sterimol/L: 12.4006

Surface and Volume Properties
Accessible surface: 399.603	Positive charged surface: 264.754	Negative charged surface: 134.849	Volume: 185.125
Hydrophobic surface: 181.299	Hydrophilic surface: 218.304

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.