MMsINC Database Search


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MMsINC code: MMs02813563

Type: Neutral
Formula: C₇H₁₂N₂O₄S

SMILES:

S(CC(NC(=O)C)C(O)=O)C(=O)NC

InChI:

InChI=1/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.07297 kcal/mol

Physical Properties
Molecular Weight: 220.249 g/mol	logS: -0.98672	SlogP: -0.3517	Reactive groups: 0

Topological Properties
Globularity: 0.0481177	Sterimol/B1: 2.09437	Sterimol/B2: 2.48942	Sterimol/B3: 3.32973
Sterimol/B4: 7.56387	Sterimol/L: 12.988

Surface and Volume Properties
Accessible surface: 428.383	Positive charged surface: 279.53	Negative charged surface: 148.853	Volume: 192.25
Hydrophobic surface: 210.915	Hydrophilic surface: 217.468

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02813564
PUBCHEM-ZINC01532279