MMsINC Database Search


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MMsINC code: MMs02860059

Type: Neutral
Formula: C₇H₁₄N₂O₂S₂

SMILES:

S(CCC(N)C(O)=O)C(=S)N(C)C

InChI:

InChI=1/C7H14N2O2S2/c1-9(2)7(12)13-4-3-5(8)6(10)11/h5H,3-4,8H2,1-2H3,(H,10,11)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0829 kcal/mol

Physical Properties
Molecular Weight: 222.333 g/mol	logS: -2.06583	SlogP: 0.3681	Reactive groups: 0

Topological Properties
Globularity: 0.0519554	Sterimol/B1: 2.68774	Sterimol/B2: 3.3198	Sterimol/B3: 3.42394
Sterimol/B4: 4.48007	Sterimol/L: 13.7618

Surface and Volume Properties
Accessible surface: 427.863	Positive charged surface: 289.689	Negative charged surface: 138.173	Volume: 200
Hydrophobic surface: 203.322	Hydrophilic surface: 224.541

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.