MMsINC Database Search


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MMsINC code: MMs03404673

Type: Neutral
Formula: C₇H₁₂N₂O₄S

SMILES:

SCC(N)C(=O)NC(CC(O)=O)C=O

InChI:

InChI=1/C7H12N2O4S/c8-5(3-14)7(13)9-4(2-10)1-6(11)12/h2,4-5,14H,1,3,8H2,(H,9,13)(H,11,12)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3106 kcal/mol

Physical Properties
Molecular Weight: 220.249 g/mol	logS: -0.35324	SlogP: -1.5981	Reactive groups: 1

Topological Properties
Globularity: 0.137572	Sterimol/B1: 3.0459	Sterimol/B2: 3.99516	Sterimol/B3: 4.19674
Sterimol/B4: 4.36885	Sterimol/L: 12.2303

Surface and Volume Properties
Accessible surface: 406.781	Positive charged surface: 250.53	Negative charged surface: 156.252	Volume: 188.875
Hydrophobic surface: 140.308	Hydrophilic surface: 266.473

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03404674
PUBCHEM-ZINC05829609