MMsINC Database Search


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MMsINC code: MMs03201708

Type: Neutral
Formula: C₇H₁₄N₂O₄S

SMILES:

S(C(CCN)C(O)=O)CC(N)C(O)=O

InChI:

InChI=1/C7H14N2O4S/c8-2-1-5(7(12)13)14-3-4(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4726 kcal/mol

Physical Properties
Molecular Weight: 222.265 g/mol	logS: -0.15859	SlogP: -1.0665	Reactive groups: 0

Topological Properties
Globularity: 0.0640789	Sterimol/B1: 2.9552	Sterimol/B2: 3.065	Sterimol/B3: 4.56134
Sterimol/B4: 4.62971	Sterimol/L: 13.1209

Surface and Volume Properties
Accessible surface: 427.304	Positive charged surface: 286.038	Negative charged surface: 141.266	Volume: 194.625
Hydrophobic surface: 116.136	Hydrophilic surface: 311.168

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.